Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/cp3d_avg_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/cp3d_avg_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv',
 'dataset_type': 'classification',
 'depth': 3,
 'device': device(type='cuda', index=1),
 'dropout': 0.0,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_avg/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1700,
 'ffn_num_layers': 3,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1700,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/cp3d_avg_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_avg/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_avg/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1700, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 3,405,101
Moving model to cuda
Epoch 0
Warning: Found a task with predictions all 0s or all 1s
Validation prc-auc = nan
Epoch 1
Validation prc-auc = 0.293354
Epoch 2
Validation prc-auc = 0.352810
Epoch 3
Validation prc-auc = 0.477953
Epoch 4
Loss = 8.8529e+01, PNorm = 47.0577, GNorm = 1443.2876, lr_0 = 6.5000e-04
Validation prc-auc = 0.475314
Epoch 5
Validation prc-auc = 0.449273
Epoch 6
Validation prc-auc = 0.493171
Epoch 7
Validation prc-auc = 0.493048
Epoch 8
Validation prc-auc = 0.403898
Epoch 9
Loss = 2.0138e+01, PNorm = 47.1569, GNorm = 1475.9192, lr_0 = 9.9743e-04
Validation prc-auc = 0.431792
Epoch 10
Validation prc-auc = 0.394343
Epoch 11
Validation prc-auc = 0.299148
Epoch 12
Validation prc-auc = 0.312712
Epoch 13
Validation prc-auc = 0.329654
Epoch 14
Loss = 1.4150e+01, PNorm = 47.2599, GNorm = 447.5602, lr_0 = 9.8890e-04
Validation prc-auc = 0.242038
Epoch 15
Validation prc-auc = 0.173236
Epoch 16
Validation prc-auc = 0.309201
Epoch 17
Validation prc-auc = 0.263876
Epoch 18
Validation prc-auc = 0.216071
Epoch 19
Loss = 1.9469e+00, PNorm = 47.3268, GNorm = 149.9411, lr_0 = 9.8045e-04
Validation prc-auc = 0.300842
Epoch 20
Validation prc-auc = 0.258250
Epoch 21
Validation prc-auc = 0.139454
Epoch 22
Validation prc-auc = 0.171173
Epoch 23
Validation prc-auc = 0.170878
Epoch 24
Loss = 3.7701e+00, PNorm = 47.3670, GNorm = 55.9670, lr_0 = 9.7207e-04
Validation prc-auc = 0.277638
Epoch 25
Validation prc-auc = 0.324510
Epoch 26
Validation prc-auc = 0.167836
Epoch 27
Validation prc-auc = 0.192284
Epoch 28
Validation prc-auc = 0.413820
Epoch 29
Loss = 6.4743e+00, PNorm = 47.3984, GNorm = 51.7348, lr_0 = 9.6376e-04
Validation prc-auc = 0.301742
Epoch 30
Validation prc-auc = 0.231621
Epoch 31
Validation prc-auc = 0.264789
Epoch 32
Validation prc-auc = 0.324690
Epoch 33
Validation prc-auc = 0.323907
Epoch 34
Loss = 1.6375e+00, PNorm = 47.4234, GNorm = 152.0926, lr_0 = 9.5552e-04
Validation prc-auc = 0.294168
Epoch 35
Validation prc-auc = 0.280585
Epoch 36
Validation prc-auc = 0.304655
Epoch 37
Validation prc-auc = 0.177737
Epoch 38
Validation prc-auc = 0.169980
Epoch 39
Loss = 7.2926e-01, PNorm = 47.4409, GNorm = 83.8668, lr_0 = 9.4735e-04
Validation prc-auc = 0.252914
Epoch 40
Validation prc-auc = 0.261777
Epoch 41
Validation prc-auc = 0.116103
Epoch 42
Validation prc-auc = 0.259520
Epoch 43
Validation prc-auc = 0.248260
Epoch 44
Loss = 7.9696e-01, PNorm = 47.4506, GNorm = 19.1931, lr_0 = 9.3925e-04
Validation prc-auc = 0.247933
Epoch 45
Validation prc-auc = 0.236665
Epoch 46
Validation prc-auc = 0.198457
Epoch 47
Validation prc-auc = 0.194445
Epoch 48
Validation prc-auc = 0.236003
Epoch 49
Loss = 8.7951e-02, PNorm = 47.4564, GNorm = 46.4634, lr_0 = 9.3122e-04
Validation prc-auc = 0.273925
Epoch 50
Validation prc-auc = 0.232411
Epoch 51
Validation prc-auc = 0.306819
Epoch 52
Validation prc-auc = 0.311234
Epoch 53
Validation prc-auc = 0.333140
Epoch 54
Loss = 2.7877e+00, PNorm = 47.4645, GNorm = 124.4421, lr_0 = 9.2326e-04
Validation prc-auc = 0.388132
Epoch 55
Validation prc-auc = 0.345227
Epoch 56
Validation prc-auc = 0.300610
Epoch 57
Validation prc-auc = 0.180438
Epoch 58
Validation prc-auc = 0.208744
Epoch 59
Loss = 9.0124e-01, PNorm = 47.4753, GNorm = 114.9204, lr_0 = 9.1537e-04
Validation prc-auc = 0.402814
Epoch 60
Validation prc-auc = 0.372220
Epoch 61
Validation prc-auc = 0.371917
Epoch 62
Validation prc-auc = 0.362648
Epoch 63
Validation prc-auc = 0.381403
Epoch 64
Loss = 1.4717e+00, PNorm = 47.4867, GNorm = 400.2777, lr_0 = 9.0754e-04
Validation prc-auc = 0.314241
Epoch 65
Validation prc-auc = 0.242744
Epoch 66
Validation prc-auc = 0.092744
Epoch 67
Validation prc-auc = 0.142578
Epoch 68
Validation prc-auc = 0.311775
Epoch 69
Loss = 1.7971e+00, PNorm = 47.4968, GNorm = 90.6384, lr_0 = 8.9978e-04
Validation prc-auc = 0.342779
Epoch 70
Validation prc-auc = 0.228546
Epoch 71
Validation prc-auc = 0.226479
Epoch 72
Validation prc-auc = 0.313050
Epoch 73
Validation prc-auc = 0.224796
Epoch 74
Loss = 1.2396e+00, PNorm = 47.5085, GNorm = 84.1235, lr_0 = 8.9209e-04
Validation prc-auc = 0.252517
Epoch 75
Validation prc-auc = 0.234819
Epoch 76
Validation prc-auc = 0.276988
Epoch 77
Validation prc-auc = 0.307808
Epoch 78
Validation prc-auc = 0.270856
Epoch 79
Loss = 4.9663e-01, PNorm = 47.5197, GNorm = 26.9439, lr_0 = 8.8447e-04
Validation prc-auc = 0.205106
Epoch 80
Validation prc-auc = 0.159649
Epoch 81
Validation prc-auc = 0.194038
Epoch 82
Validation prc-auc = 0.201867
Epoch 83
Validation prc-auc = 0.240342
Epoch 84
Loss = 6.8491e-01, PNorm = 47.5267, GNorm = 0.0212, lr_0 = 8.7691e-04
Validation prc-auc = 0.127667
Epoch 85
Validation prc-auc = 0.118297
Epoch 86
Validation prc-auc = 0.310410
Epoch 87
Validation prc-auc = 0.302588
Epoch 88
Validation prc-auc = 0.302997
Epoch 89
Loss = 4.8225e-01, PNorm = 47.5310, GNorm = 169.0908, lr_0 = 8.6941e-04
Validation prc-auc = 0.290135
Epoch 90
Validation prc-auc = 0.194197
Epoch 91
Validation prc-auc = 0.160898
Epoch 92
Validation prc-auc = 0.243726
Epoch 93
Validation prc-auc = 0.213833
Epoch 94
Loss = 2.3044e-01, PNorm = 47.5381, GNorm = 28.6028, lr_0 = 8.6198e-04
Validation prc-auc = 0.208571
Epoch 95
Validation prc-auc = 0.129766
Epoch 96
Validation prc-auc = 0.231626
Epoch 97
Validation prc-auc = 0.383473
Epoch 98
Validation prc-auc = 0.397656
Epoch 99
Loss = 3.0072e-01, PNorm = 47.5465, GNorm = 55.2797, lr_0 = 8.5461e-04
Validation prc-auc = 0.408464
Epoch 100
Validation prc-auc = 0.422782
Epoch 101
Validation prc-auc = 0.420017
Epoch 102
Validation prc-auc = 0.280513
Epoch 103
Validation prc-auc = 0.243817
Epoch 104
Loss = 6.9643e-01, PNorm = 47.5598, GNorm = 96.0041, lr_0 = 8.4730e-04
Validation prc-auc = 0.251851
Epoch 105
Validation prc-auc = 0.151224
Epoch 106
Validation prc-auc = 0.124104
Epoch 107
Validation prc-auc = 0.181569
Epoch 108
Validation prc-auc = 0.298517
Epoch 109
Loss = 3.1020e-01, PNorm = 47.5760, GNorm = 54.0923, lr_0 = 8.4006e-04
Validation prc-auc = 0.331888
Epoch 110
Validation prc-auc = 0.358797
Epoch 111
Validation prc-auc = 0.341348
Epoch 112
Validation prc-auc = 0.343050
Epoch 113
Validation prc-auc = 0.345236
Epoch 114
Loss = 3.0261e+00, PNorm = 47.5909, GNorm = 150.0697, lr_0 = 8.3288e-04
Validation prc-auc = 0.242014
Epoch 115
Validation prc-auc = 0.200785
Epoch 116
Validation prc-auc = 0.213222
Epoch 117
Validation prc-auc = 0.214875
Epoch 118
Validation prc-auc = 0.182471
Epoch 119
Loss = 1.5051e-01, PNorm = 47.6078, GNorm = 38.5063, lr_0 = 8.2576e-04
Validation prc-auc = 0.146307
Epoch 120
Validation prc-auc = 0.330604
Epoch 121
Validation prc-auc = 0.304186
Epoch 122
Validation prc-auc = 0.243144
Epoch 123
Validation prc-auc = 0.217830
Epoch 124
Loss = 1.5393e+00, PNorm = 47.6220, GNorm = 194.6611, lr_0 = 8.1870e-04
Validation prc-auc = 0.232855
Epoch 125
Validation prc-auc = 0.186296
Epoch 126
Validation prc-auc = 0.126881
Epoch 127
Validation prc-auc = 0.100832
Epoch 128
Validation prc-auc = 0.102410
Epoch 129
Loss = 3.9869e-01, PNorm = 47.6337, GNorm = 17.6311, lr_0 = 8.1170e-04
Validation prc-auc = 0.205612
Epoch 130
Validation prc-auc = 0.280957
Epoch 131
Validation prc-auc = 0.247160
Epoch 132
Validation prc-auc = 0.282306
Epoch 133
Validation prc-auc = 0.276853
Epoch 134
Loss = 1.5192e-03, PNorm = 47.6440, GNorm = 1.1711, lr_0 = 8.0476e-04
Validation prc-auc = 0.271224
Epoch 135
Validation prc-auc = 0.279523
Epoch 136
Validation prc-auc = 0.289844
Epoch 137
Validation prc-auc = 0.130400
Epoch 138
Validation prc-auc = 0.211906
Epoch 139
Loss = 6.9353e-02, PNorm = 47.6533, GNorm = 1.2142, lr_0 = 7.9788e-04
Validation prc-auc = 0.323144
Epoch 140
Validation prc-auc = 0.250307
Epoch 141
Validation prc-auc = 0.192212
Epoch 142
Validation prc-auc = 0.115592
Epoch 143
Validation prc-auc = 0.111804
Epoch 144
Loss = 3.1136e-01, PNorm = 47.6645, GNorm = 5.7562, lr_0 = 7.9106e-04
Validation prc-auc = 0.137522
Epoch 145
Validation prc-auc = 0.220615
Epoch 146
Validation prc-auc = 0.158785
Epoch 147
Validation prc-auc = 0.141210
Epoch 148
Validation prc-auc = 0.133141
Epoch 149
Loss = 1.1157e-01, PNorm = 47.6725, GNorm = 0.1156, lr_0 = 7.8430e-04
Validation prc-auc = 0.146894
Epoch 150
Validation prc-auc = 0.199332
Epoch 151
Validation prc-auc = 0.303778
Epoch 152
Validation prc-auc = 0.279735
Epoch 153
Validation prc-auc = 0.318241
Epoch 154
Loss = 1.8196e+00, PNorm = 47.6772, GNorm = 24.0604, lr_0 = 7.7759e-04
Validation prc-auc = 0.205309
Epoch 155
Validation prc-auc = 0.137756
Epoch 156
Validation prc-auc = 0.125774
Epoch 157
Validation prc-auc = 0.129275
Epoch 158
Validation prc-auc = 0.133543
Epoch 159
Loss = 3.7760e-02, PNorm = 47.6825, GNorm = 0.0190, lr_0 = 7.7095e-04
Validation prc-auc = 0.130148
Epoch 160
Validation prc-auc = 0.132232
Epoch 161
Validation prc-auc = 0.167393
Epoch 162
Validation prc-auc = 0.169255
Epoch 163
Validation prc-auc = 0.167217
Epoch 164
Loss = 6.6910e-05, PNorm = 47.6857, GNorm = 0.3767, lr_0 = 7.6436e-04
Validation prc-auc = 0.168027
Epoch 165
Validation prc-auc = 0.169176
Epoch 166
Validation prc-auc = 0.168843
Epoch 167
Validation prc-auc = 0.168450
Epoch 168
Validation prc-auc = 0.167950
Epoch 169
Loss = 7.9412e-02, PNorm = 47.6883, GNorm = 98.9364, lr_0 = 7.5782e-04
Validation prc-auc = 0.131735
Epoch 170
Validation prc-auc = 0.129215
Epoch 171
Validation prc-auc = 0.128047
Epoch 172
Validation prc-auc = 0.168572
Epoch 173
Validation prc-auc = 0.179166
Epoch 174
Loss = 4.1867e-02, PNorm = 47.6906, GNorm = 0.0007, lr_0 = 7.5134e-04
Validation prc-auc = 0.164806
Epoch 175
Validation prc-auc = 0.123477
Epoch 176
Validation prc-auc = 0.118841
Epoch 177
Validation prc-auc = 0.118015
Epoch 178
Validation prc-auc = 0.133636
Epoch 179
Loss = 1.2648e-04, PNorm = 47.6920, GNorm = 0.0389, lr_0 = 7.4492e-04
Validation prc-auc = 0.233946
Epoch 180
Validation prc-auc = 0.279189
Epoch 181
Validation prc-auc = 0.302999
Epoch 182
Validation prc-auc = 0.262747
Epoch 183
Validation prc-auc = 0.239622
Epoch 184
Loss = 7.3585e-02, PNorm = 47.6945, GNorm = 30.5637, lr_0 = 7.3855e-04
Validation prc-auc = 0.288000
Epoch 185
Validation prc-auc = 0.312863
Epoch 186
Validation prc-auc = 0.215287
Epoch 187
Validation prc-auc = 0.226543
Epoch 188
Validation prc-auc = 0.305506
Epoch 189
Loss = 3.6455e-01, PNorm = 47.6983, GNorm = 125.3883, lr_0 = 7.3224e-04
Validation prc-auc = 0.314053
Epoch 190
Validation prc-auc = 0.251223
Epoch 191
Validation prc-auc = 0.156097
Epoch 192
Validation prc-auc = 0.141425
Epoch 193
Validation prc-auc = 0.158479
Epoch 194
Loss = 2.6560e-05, PNorm = 47.7017, GNorm = 0.0133, lr_0 = 7.2598e-04
Validation prc-auc = 0.164727
Epoch 195
Validation prc-auc = 0.198232
Epoch 196
Validation prc-auc = 0.202688
Epoch 197
Validation prc-auc = 0.205993
Epoch 198
Validation prc-auc = 0.186605
Epoch 199
Loss = 5.1481e-03, PNorm = 47.7031, GNorm = 1.0249, lr_0 = 7.1977e-04
Validation prc-auc = 0.139294
Epoch 200
Validation prc-auc = 0.134226
Epoch 201
Validation prc-auc = 0.182410
Epoch 202
Validation prc-auc = 0.187142
Epoch 203
Validation prc-auc = 0.189571
Epoch 204
Loss = 4.0658e-03, PNorm = 47.7041, GNorm = 1.5668, lr_0 = 7.1362e-04
Validation prc-auc = 0.191656
Epoch 205
Validation prc-auc = 0.195204
Epoch 206
Validation prc-auc = 0.198820
Epoch 207
Validation prc-auc = 0.200460
Epoch 208
Validation prc-auc = 0.234554
Epoch 209
Loss = 6.1922e-04, PNorm = 47.7047, GNorm = 0.3519, lr_0 = 7.0752e-04
Validation prc-auc = 0.234954
Epoch 210
Validation prc-auc = 0.181778
Epoch 211
Validation prc-auc = 0.167707
Epoch 212
Validation prc-auc = 0.176485
Epoch 213
Validation prc-auc = 0.179337
Epoch 214
Loss = 3.1148e-04, PNorm = 47.7058, GNorm = 0.1478, lr_0 = 7.0147e-04
Validation prc-auc = 0.183859
Epoch 215
Validation prc-auc = 0.187318
Epoch 216
Validation prc-auc = 0.188454
Epoch 217
Validation prc-auc = 0.189460
Epoch 218
Validation prc-auc = 0.192780
Epoch 219
Loss = 4.9816e-05, PNorm = 47.7062, GNorm = 0.1007, lr_0 = 6.9548e-04
Validation prc-auc = 0.195290
Epoch 220
Validation prc-auc = 0.178060
Epoch 221
Validation prc-auc = 0.133175
Epoch 222
Validation prc-auc = 0.127374
Epoch 223
Validation prc-auc = 0.132372
Epoch 224
Loss = 1.1562e-04, PNorm = 47.7070, GNorm = 0.0260, lr_0 = 6.8953e-04
Validation prc-auc = 0.156213
Epoch 225
Validation prc-auc = 0.240496
Epoch 226
Validation prc-auc = 0.278751
Epoch 227
Validation prc-auc = 0.313357
Epoch 228
Validation prc-auc = 0.312989
Epoch 229
Loss = 1.0505e-05, PNorm = 47.7074, GNorm = 0.0017, lr_0 = 6.8364e-04
Validation prc-auc = 0.312335
Epoch 230
Validation prc-auc = 0.313117
Epoch 231
Validation prc-auc = 0.312524
Epoch 232
Validation prc-auc = 0.286000
Epoch 233
Validation prc-auc = 0.162764
Epoch 234
Loss = 1.4254e-03, PNorm = 47.7083, GNorm = 3.0113, lr_0 = 6.7779e-04
Validation prc-auc = 0.132163
Epoch 235
Validation prc-auc = 0.120002
Epoch 236
Validation prc-auc = 0.119696
Epoch 237
Validation prc-auc = 0.125264
Epoch 238
Validation prc-auc = 0.126974
Epoch 239
Loss = 9.6879e-05, PNorm = 47.7088, GNorm = 0.0521, lr_0 = 6.7200e-04
Validation prc-auc = 0.167101
Epoch 240
Validation prc-auc = 0.169210
Epoch 241
Validation prc-auc = 0.172126
Epoch 242
Validation prc-auc = 0.176261
Epoch 243
Validation prc-auc = 0.178046
Epoch 244
Loss = 6.4662e-05, PNorm = 47.7092, GNorm = 0.0235, lr_0 = 6.6625e-04
Validation prc-auc = 0.178648
Epoch 245
Validation prc-auc = 0.166136
Epoch 246
Validation prc-auc = 0.121264
Epoch 247
Validation prc-auc = 0.117128
Epoch 248
Validation prc-auc = 0.131500
Epoch 249
Loss = 3.0756e-03, PNorm = 47.7102, GNorm = 1.8963, lr_0 = 6.6056e-04
Validation prc-auc = 0.160583
Epoch 250
Validation prc-auc = 0.237970
Epoch 251
Validation prc-auc = 0.243931
Epoch 252
Validation prc-auc = 0.285398
Epoch 253
Validation prc-auc = 0.289185
Epoch 254
Loss = 7.1033e-04, PNorm = 47.7108, GNorm = 0.5274, lr_0 = 6.5491e-04
Validation prc-auc = 0.299102
Epoch 255
Validation prc-auc = 0.286490
Epoch 256
Validation prc-auc = 0.274385
Epoch 257
Validation prc-auc = 0.274385
Epoch 258
Validation prc-auc = 0.285511
Epoch 259
Loss = 3.8353e-01, PNorm = 47.7119, GNorm = 0.8963, lr_0 = 6.4931e-04
Validation prc-auc = 0.245791
Epoch 260
Validation prc-auc = 0.202251
Epoch 261
Validation prc-auc = 0.140922
Epoch 262
Validation prc-auc = 0.132380
Epoch 263
Validation prc-auc = 0.128554
Epoch 264
Loss = 1.0390e-01, PNorm = 47.7129, GNorm = 170.7249, lr_0 = 6.4376e-04
Validation prc-auc = 0.131301
Epoch 265
Validation prc-auc = 0.203211
Epoch 266
Validation prc-auc = 0.299200
Epoch 267
Validation prc-auc = 0.217940
Epoch 268
Validation prc-auc = 0.152951
Epoch 269
Loss = 5.6581e-04, PNorm = 47.7158, GNorm = 0.0479, lr_0 = 6.3826e-04
Validation prc-auc = 0.121624
Epoch 270
Validation prc-auc = 0.118897
Epoch 271
Validation prc-auc = 0.118452
Epoch 272
Validation prc-auc = 0.133563
Epoch 273
Validation prc-auc = 0.160663
Epoch 274
Loss = 2.5120e-02, PNorm = 47.7173, GNorm = 5.9690, lr_0 = 6.3280e-04
Validation prc-auc = 0.214096
Epoch 275
Validation prc-auc = 0.256871
Epoch 276
Validation prc-auc = 0.220051
Epoch 277
Validation prc-auc = 0.200595
Epoch 278
Validation prc-auc = 0.194813
Epoch 279
Loss = 9.5880e-03, PNorm = 47.7185, GNorm = 5.3055, lr_0 = 6.2739e-04
Validation prc-auc = 0.191253
Epoch 280
Validation prc-auc = 0.202783
Epoch 281
Validation prc-auc = 0.284061
Epoch 282
Validation prc-auc = 0.337553
Epoch 283
Validation prc-auc = 0.315083
Epoch 284
Loss = 5.4243e-02, PNorm = 47.7196, GNorm = 78.2802, lr_0 = 6.2203e-04
Validation prc-auc = 0.202112
Epoch 285
Validation prc-auc = 0.132316
Epoch 286
Validation prc-auc = 0.115764
Epoch 287
Validation prc-auc = 0.191716
Epoch 288
Validation prc-auc = 0.303111
Epoch 289
Loss = 3.7847e-01, PNorm = 47.7208, GNorm = 75.8066, lr_0 = 6.1671e-04
Validation prc-auc = 0.359545
Epoch 290
Validation prc-auc = 0.358000
Epoch 291
Validation prc-auc = 0.325354
Epoch 292
Validation prc-auc = 0.183137
Epoch 293
Validation prc-auc = 0.141989
Epoch 294
Loss = 3.7239e-01, PNorm = 47.7244, GNorm = 0.1434, lr_0 = 6.1144e-04
Validation prc-auc = 0.156974
Epoch 295
Validation prc-auc = 0.248612
Epoch 296
Validation prc-auc = 0.245333
Epoch 297
Validation prc-auc = 0.272877
Epoch 298
Validation prc-auc = 0.278836
Epoch 299
Loss = 6.7188e-01, PNorm = 47.7266, GNorm = 55.1024, lr_0 = 6.0621e-04
Validation prc-auc = 0.155764
Model 0 best validation prc-auc = 0.493171 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.367681
Ensemble test prc-auc = 0.367681
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1700, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 3,405,101
Moving model to cuda
Epoch 0
Warning: Found a task with predictions all 0s or all 1s
Validation prc-auc = nan
Epoch 1
Validation prc-auc = 0.448217
Epoch 2
Validation prc-auc = 0.476278
Epoch 3
Validation prc-auc = 0.447546
Epoch 4
Loss = 8.0566e+01, PNorm = 47.0574, GNorm = 1518.5315, lr_0 = 6.5000e-04
Validation prc-auc = 0.460143
Epoch 5
Validation prc-auc = 0.469521
Epoch 6
Validation prc-auc = 0.411519
Epoch 7
Validation prc-auc = 0.453959
Epoch 8
Validation prc-auc = 0.404216
Epoch 9
Loss = 2.6104e+01, PNorm = 47.1549, GNorm = 827.8148, lr_0 = 9.9743e-04
Validation prc-auc = 0.372217
Epoch 10
Validation prc-auc = 0.442825
Epoch 11
Validation prc-auc = 0.342035
Epoch 12
Validation prc-auc = 0.374225
Epoch 13
Validation prc-auc = 0.358042
Epoch 14
Loss = 1.5051e+01, PNorm = 47.2542, GNorm = 218.5314, lr_0 = 9.8890e-04
Validation prc-auc = 0.396685
Epoch 15
Validation prc-auc = 0.405890
Epoch 16
Validation prc-auc = 0.359099
Epoch 17
Validation prc-auc = 0.362203
Epoch 18
Validation prc-auc = 0.195402
Epoch 19
Loss = 1.0882e+01, PNorm = 47.3237, GNorm = 485.0376, lr_0 = 9.8045e-04
Validation prc-auc = 0.241302
Epoch 20
Validation prc-auc = 0.417316
Epoch 21
Validation prc-auc = 0.284437
Epoch 22
Validation prc-auc = 0.348385
Epoch 23
Validation prc-auc = 0.396061
Epoch 24
Loss = 5.2689e+00, PNorm = 47.3720, GNorm = 506.2544, lr_0 = 9.7207e-04
Validation prc-auc = 0.382192
Epoch 25
Validation prc-auc = 0.420352
Epoch 26
Validation prc-auc = 0.417786
Epoch 27
Validation prc-auc = 0.379459
Epoch 28
Validation prc-auc = 0.330899
Epoch 29
Loss = 1.2599e+00, PNorm = 47.4129, GNorm = 115.2687, lr_0 = 9.6376e-04
Validation prc-auc = 0.249396
Epoch 30
Validation prc-auc = 0.237359
Epoch 31
Validation prc-auc = 0.247372
Epoch 32
Validation prc-auc = 0.182904
Epoch 33
Validation prc-auc = 0.261086
Epoch 34
Loss = 2.5419e-01, PNorm = 47.4410, GNorm = 26.8599, lr_0 = 9.5552e-04
Validation prc-auc = 0.360920
Epoch 35
Validation prc-auc = 0.362339
Epoch 36
Validation prc-auc = 0.344513
Epoch 37
Validation prc-auc = 0.232790
Epoch 38
Validation prc-auc = 0.182050
Epoch 39
Loss = 7.0998e-01, PNorm = 47.4575, GNorm = 123.0849, lr_0 = 9.4735e-04
Validation prc-auc = 0.247514
Epoch 40
Validation prc-auc = 0.272733
Epoch 41
Validation prc-auc = 0.221212
Epoch 42
Validation prc-auc = 0.137257
Epoch 43
Validation prc-auc = 0.296068
Epoch 44
Loss = 3.4473e-01, PNorm = 47.4688, GNorm = 134.2126, lr_0 = 9.3925e-04
Validation prc-auc = 0.371418
Epoch 45
Validation prc-auc = 0.398539
Epoch 46
Validation prc-auc = 0.399142
Epoch 47
Validation prc-auc = 0.414646
Epoch 48
Validation prc-auc = 0.386621
Epoch 49
Loss = 1.6086e-01, PNorm = 47.4797, GNorm = 18.7681, lr_0 = 9.3122e-04
Validation prc-auc = 0.348541
Epoch 50
Validation prc-auc = 0.271907
Epoch 51
Validation prc-auc = 0.242958
Epoch 52
Validation prc-auc = 0.273750
Epoch 53
Validation prc-auc = 0.243972
Epoch 54
Loss = 1.9958e+00, PNorm = 47.4887, GNorm = 298.4277, lr_0 = 9.2326e-04
Validation prc-auc = 0.142145
Epoch 55
Validation prc-auc = 0.147224
Epoch 56
Validation prc-auc = 0.282629
Epoch 57
Validation prc-auc = 0.277151
Epoch 58
Validation prc-auc = 0.197232
Epoch 59
Loss = 5.6750e-01, PNorm = 47.4951, GNorm = 93.5297, lr_0 = 9.1537e-04
Validation prc-auc = 0.186300
Epoch 60
Validation prc-auc = 0.319652
Epoch 61
Validation prc-auc = 0.380077
Epoch 62
Validation prc-auc = 0.356505
Epoch 63
Validation prc-auc = 0.365369
Epoch 64
Loss = 7.6694e-01, PNorm = 47.5047, GNorm = 118.0949, lr_0 = 9.0754e-04
Validation prc-auc = 0.337179
Epoch 65
Validation prc-auc = 0.286353
Epoch 66
Validation prc-auc = 0.204838
Epoch 67
Validation prc-auc = 0.136908
Epoch 68
Validation prc-auc = 0.167371
Epoch 69
Loss = 2.3856e-01, PNorm = 47.5154, GNorm = 48.0008, lr_0 = 8.9978e-04
Validation prc-auc = 0.230189
Epoch 70
Validation prc-auc = 0.255641
Epoch 71
Validation prc-auc = 0.287713
Epoch 72
Validation prc-auc = 0.249308
Epoch 73
Validation prc-auc = 0.308180
Epoch 74
Loss = 5.1007e-01, PNorm = 47.5241, GNorm = 1.7491, lr_0 = 8.9209e-04
Validation prc-auc = 0.236021
Epoch 75
Validation prc-auc = 0.181461
Epoch 76
Validation prc-auc = 0.233276
Epoch 77
Validation prc-auc = 0.321896
Epoch 78
Validation prc-auc = 0.319172
Epoch 79
Loss = 1.8183e+00, PNorm = 47.5292, GNorm = 1.0917, lr_0 = 8.8447e-04
Validation prc-auc = 0.272317
Epoch 80
Validation prc-auc = 0.132074
Epoch 81
Validation prc-auc = 0.123888
Epoch 82
Validation prc-auc = 0.223407
Epoch 83
Validation prc-auc = 0.236856
Epoch 84
Loss = 9.5906e-02, PNorm = 47.5330, GNorm = 17.7752, lr_0 = 8.7691e-04
Validation prc-auc = 0.198493
Epoch 85
Validation prc-auc = 0.153012
Epoch 86
Validation prc-auc = 0.303053
Epoch 87
Validation prc-auc = 0.322277
Epoch 88
Validation prc-auc = 0.275373
Epoch 89
Loss = 1.4214e-01, PNorm = 47.5389, GNorm = 100.8771, lr_0 = 8.6941e-04
Validation prc-auc = 0.185269
Epoch 90
Validation prc-auc = 0.166612
Epoch 91
Validation prc-auc = 0.274816
Epoch 92
Validation prc-auc = 0.231598
Epoch 93
Validation prc-auc = 0.202666
Epoch 94
Loss = 6.6122e-02, PNorm = 47.5443, GNorm = 77.8484, lr_0 = 8.6198e-04
Validation prc-auc = 0.129893
Epoch 95
Validation prc-auc = 0.226749
Epoch 96
Validation prc-auc = 0.299119
Epoch 97
Validation prc-auc = 0.333951
Epoch 98
Validation prc-auc = 0.353068
Epoch 99
Loss = 1.2082e-02, PNorm = 47.5475, GNorm = 6.1546, lr_0 = 8.5461e-04
Validation prc-auc = 0.365152
Epoch 100
Validation prc-auc = 0.320763
Epoch 101
Validation prc-auc = 0.318495
Epoch 102
Validation prc-auc = 0.267981
Epoch 103
Validation prc-auc = 0.178984
Epoch 104
Loss = 1.5978e-01, PNorm = 47.5514, GNorm = 0.1442, lr_0 = 8.4730e-04
Validation prc-auc = 0.219457
Epoch 105
Validation prc-auc = 0.263937
Epoch 106
Validation prc-auc = 0.291740
Epoch 107
Validation prc-auc = 0.296562
Epoch 108
Validation prc-auc = 0.234152
Epoch 109
Loss = 3.9553e-03, PNorm = 47.5551, GNorm = 0.0000, lr_0 = 8.4006e-04
Validation prc-auc = 0.209900
Epoch 110
Validation prc-auc = 0.231602
Epoch 111
Validation prc-auc = 0.280618
Epoch 112
Validation prc-auc = 0.271759
Epoch 113
Validation prc-auc = 0.259956
Epoch 114
Loss = 3.5739e-02, PNorm = 47.5576, GNorm = 47.5886, lr_0 = 8.3288e-04
Validation prc-auc = 0.252067
Epoch 115
Validation prc-auc = 0.250798
Epoch 116
Validation prc-auc = 0.287138
Epoch 117
Validation prc-auc = 0.330370
Epoch 118
Validation prc-auc = 0.334095
Epoch 119
Loss = 5.1347e-04, PNorm = 47.5587, GNorm = 0.2495, lr_0 = 8.2576e-04
Validation prc-auc = 0.337092
Epoch 120
Validation prc-auc = 0.314531
Epoch 121
Validation prc-auc = 0.313303
Epoch 122
Validation prc-auc = 0.343055
Epoch 123
Validation prc-auc = 0.304401
Epoch 124
Loss = 4.0014e-03, PNorm = 47.5606, GNorm = 1.8267, lr_0 = 8.1870e-04
Validation prc-auc = 0.281887
Epoch 125
Validation prc-auc = 0.283804
Epoch 126
Validation prc-auc = 0.314423
Epoch 127
Validation prc-auc = 0.345371
Epoch 128
Validation prc-auc = 0.344741
Epoch 129
Loss = 4.3273e-04, PNorm = 47.5619, GNorm = 0.0584, lr_0 = 8.1170e-04
Validation prc-auc = 0.325611
Epoch 130
Validation prc-auc = 0.319491
Epoch 131
Validation prc-auc = 0.266356
Epoch 132
Validation prc-auc = 0.258478
Epoch 133
Validation prc-auc = 0.230619
Epoch 134
Loss = 4.3886e-01, PNorm = 47.5639, GNorm = 0.1631, lr_0 = 8.0476e-04
Validation prc-auc = 0.271852
Epoch 135
Validation prc-auc = 0.291742
Epoch 136
Validation prc-auc = 0.373170
Epoch 137
Validation prc-auc = 0.290896
Epoch 138
Validation prc-auc = 0.243031
Epoch 139
Loss = 1.0550e-01, PNorm = 47.5657, GNorm = 101.3665, lr_0 = 7.9788e-04
Validation prc-auc = 0.265749
Epoch 140
Validation prc-auc = 0.258571
Epoch 141
Validation prc-auc = 0.274630
Epoch 142
Validation prc-auc = 0.277028
Epoch 143
Validation prc-auc = 0.276971
Epoch 144
Loss = 3.9324e-02, PNorm = 47.5675, GNorm = 81.8417, lr_0 = 7.9106e-04
Validation prc-auc = 0.279513
Epoch 145
Validation prc-auc = 0.286655
Epoch 146
Validation prc-auc = 0.285062
Epoch 147
Validation prc-auc = 0.291337
Epoch 148
Validation prc-auc = 0.270474
Epoch 149
Loss = 4.0219e-03, PNorm = 47.5696, GNorm = 5.7321, lr_0 = 7.8430e-04
Validation prc-auc = 0.271173
Epoch 150
Validation prc-auc = 0.265207
Epoch 151
Validation prc-auc = 0.258925
Epoch 152
Validation prc-auc = 0.255344
Epoch 153
Validation prc-auc = 0.255931
Epoch 154
Loss = 5.7909e-05, PNorm = 47.5710, GNorm = 0.0111, lr_0 = 7.7759e-04
Validation prc-auc = 0.255414
Epoch 155
Validation prc-auc = 0.262162
Epoch 156
Validation prc-auc = 0.258016
Epoch 157
Validation prc-auc = 0.261435
Epoch 158
Validation prc-auc = 0.250219
Epoch 159
Loss = 1.0032e-04, PNorm = 47.5723, GNorm = 0.0810, lr_0 = 7.7095e-04
Validation prc-auc = 0.247629
Epoch 160
Validation prc-auc = 0.241842
Epoch 161
Validation prc-auc = 0.280177
Epoch 162
Validation prc-auc = 0.288290
Epoch 163
Validation prc-auc = 0.299025
Epoch 164
Loss = 4.3465e-01, PNorm = 47.5730, GNorm = 214.8691, lr_0 = 7.6436e-04
Validation prc-auc = 0.243989
Epoch 165
Validation prc-auc = 0.136395
Epoch 166
Validation prc-auc = 0.182065
Epoch 167
Validation prc-auc = 0.214376
Epoch 168
Validation prc-auc = 0.225681
Epoch 169
Loss = 1.3239e-04, PNorm = 47.5746, GNorm = 0.3717, lr_0 = 7.5782e-04
Validation prc-auc = 0.265672
Epoch 170
Validation prc-auc = 0.220605
Epoch 171
Validation prc-auc = 0.227613
Epoch 172
Validation prc-auc = 0.287284
Epoch 173
Validation prc-auc = 0.285784
Epoch 174
Loss = 2.3930e-01, PNorm = 47.5760, GNorm = 113.4130, lr_0 = 7.5134e-04
Validation prc-auc = 0.285299
Epoch 175
Validation prc-auc = 0.277802
Epoch 176
Validation prc-auc = 0.293030
Epoch 177
Validation prc-auc = 0.324554
Epoch 178
Validation prc-auc = 0.287518
Epoch 179
Loss = 8.1163e-05, PNorm = 47.5777, GNorm = 0.0545, lr_0 = 7.4492e-04
Validation prc-auc = 0.244370
Epoch 180
Validation prc-auc = 0.180153
Epoch 181
Validation prc-auc = 0.173207
Epoch 182
Validation prc-auc = 0.173305
Epoch 183
Validation prc-auc = 0.146193
Epoch 184
Loss = 3.3244e-04, PNorm = 47.5800, GNorm = 0.2263, lr_0 = 7.3855e-04
Validation prc-auc = 0.169628
Epoch 185
Validation prc-auc = 0.259962
Epoch 186
Validation prc-auc = 0.325742
Epoch 187
Validation prc-auc = 0.312573
Epoch 188
Validation prc-auc = 0.315425
Epoch 189
Loss = 1.0263e-02, PNorm = 47.5818, GNorm = 0.0879, lr_0 = 7.3224e-04
Validation prc-auc = 0.316451
Epoch 190
Validation prc-auc = 0.319385
Epoch 191
Validation prc-auc = 0.323504
Epoch 192
Validation prc-auc = 0.344983
Epoch 193
Validation prc-auc = 0.257153
Epoch 194
Loss = 8.4491e-02, PNorm = 47.5839, GNorm = 9.3726, lr_0 = 7.2598e-04
Validation prc-auc = 0.245329
Epoch 195
Validation prc-auc = 0.230823
Epoch 196
Validation prc-auc = 0.287167
Epoch 197
Validation prc-auc = 0.290511
Epoch 198
Validation prc-auc = 0.292653
Epoch 199
Loss = 6.3741e-02, PNorm = 47.5870, GNorm = 34.0698, lr_0 = 7.1977e-04
Validation prc-auc = 0.292546
Epoch 200
Validation prc-auc = 0.254774
Epoch 201
Validation prc-auc = 0.160366
Epoch 202
Validation prc-auc = 0.188560
Epoch 203
Validation prc-auc = 0.249287
Epoch 204
Loss = 1.5301e-02, PNorm = 47.5913, GNorm = 0.1023, lr_0 = 7.1362e-04
Validation prc-auc = 0.355859
Epoch 205
Validation prc-auc = 0.323010
Epoch 206
Validation prc-auc = 0.144728
Epoch 207
Validation prc-auc = 0.123121
Epoch 208
Validation prc-auc = 0.228155
Epoch 209
Loss = 8.9419e-01, PNorm = 47.5965, GNorm = 0.3800, lr_0 = 7.0752e-04
Validation prc-auc = 0.263165
Epoch 210
Validation prc-auc = 0.296187
Epoch 211
Validation prc-auc = 0.305207
Epoch 212
Validation prc-auc = 0.284764
Epoch 213
Validation prc-auc = 0.238485
Epoch 214
Loss = 6.7819e-01, PNorm = 47.6035, GNorm = 266.1691, lr_0 = 7.0147e-04
Validation prc-auc = 0.266295
Epoch 215
Validation prc-auc = 0.334287
Epoch 216
Validation prc-auc = 0.316533
Epoch 217
Validation prc-auc = 0.317835
Epoch 218
Validation prc-auc = 0.280551
Epoch 219
Loss = 2.6330e-01, PNorm = 47.6145, GNorm = 75.4286, lr_0 = 6.9548e-04
Validation prc-auc = 0.275993
Epoch 220
Validation prc-auc = 0.292733
Epoch 221
Validation prc-auc = 0.250219
Epoch 222
Validation prc-auc = 0.113392
Epoch 223
Validation prc-auc = 0.266556
Epoch 224
Loss = 7.2748e-01, PNorm = 47.6301, GNorm = 31.6055, lr_0 = 6.8953e-04
Validation prc-auc = 0.243284
Epoch 225
Validation prc-auc = 0.242969
Epoch 226
Validation prc-auc = 0.282673
Epoch 227
Validation prc-auc = 0.262202
Epoch 228
Validation prc-auc = 0.223607
Epoch 229
Loss = 4.0112e-02, PNorm = 47.6434, GNorm = 115.9038, lr_0 = 6.8364e-04
Validation prc-auc = 0.204885
Epoch 230
Validation prc-auc = 0.203460
Epoch 231
Validation prc-auc = 0.166815
Epoch 232
Validation prc-auc = 0.162820
Epoch 233
Validation prc-auc = 0.153639
Epoch 234
Loss = 1.2065e+00, PNorm = 47.6536, GNorm = 520.1440, lr_0 = 6.7779e-04
Validation prc-auc = 0.212149
Epoch 235
Validation prc-auc = 0.264499
Epoch 236
Validation prc-auc = 0.229432
Epoch 237
Validation prc-auc = 0.102023
Epoch 238
Validation prc-auc = 0.106691
Epoch 239
Loss = 1.3081e+00, PNorm = 47.6734, GNorm = 75.4432, lr_0 = 6.7200e-04
Validation prc-auc = 0.268970
Epoch 240
Validation prc-auc = 0.219566
Epoch 241
Validation prc-auc = 0.165854
Epoch 242
Validation prc-auc = 0.181022
Epoch 243
Validation prc-auc = 0.263106
Epoch 244
Loss = 1.5960e-01, PNorm = 47.6959, GNorm = 141.7117, lr_0 = 6.6625e-04
Validation prc-auc = 0.224226
Epoch 245
Validation prc-auc = 0.174006
Epoch 246
Validation prc-auc = 0.161404
Epoch 247
Validation prc-auc = 0.250686
Epoch 248
Validation prc-auc = 0.272319
Epoch 249
Loss = 2.7622e-01, PNorm = 47.7127, GNorm = 154.2199, lr_0 = 6.6056e-04
Validation prc-auc = 0.253618
Epoch 250
Validation prc-auc = 0.263886
Epoch 251
Validation prc-auc = 0.279905
Epoch 252
Validation prc-auc = 0.274384
Epoch 253
Validation prc-auc = 0.225786
Epoch 254
Loss = 2.9905e-01, PNorm = 47.7243, GNorm = 32.5213, lr_0 = 6.5491e-04
Validation prc-auc = 0.265039
Epoch 255
Validation prc-auc = 0.250286
Epoch 256
Validation prc-auc = 0.214488
Epoch 257
Validation prc-auc = 0.199936
Epoch 258
Validation prc-auc = 0.195423
Epoch 259
Loss = 1.1838e-02, PNorm = 47.7319, GNorm = 1.4227, lr_0 = 6.4931e-04
Validation prc-auc = 0.200243
Epoch 260
Validation prc-auc = 0.204009
Epoch 261
Validation prc-auc = 0.239200
Epoch 262
Validation prc-auc = 0.242072
Epoch 263
Validation prc-auc = 0.178572
Epoch 264
Loss = 2.7343e-01, PNorm = 47.7364, GNorm = 81.7943, lr_0 = 6.4376e-04
Validation prc-auc = 0.185535
Epoch 265
Validation prc-auc = 0.217522
Epoch 266
Validation prc-auc = 0.182185
Epoch 267
Validation prc-auc = 0.183161
Epoch 268
Validation prc-auc = 0.151096
Epoch 269
Loss = 2.3832e-03, PNorm = 47.7401, GNorm = 3.3964, lr_0 = 6.3826e-04
Validation prc-auc = 0.146804
Epoch 270
Validation prc-auc = 0.137759
Epoch 271
Validation prc-auc = 0.149092
Epoch 272
Validation prc-auc = 0.244306
Epoch 273
Validation prc-auc = 0.246435
Epoch 274
Loss = 1.4429e-02, PNorm = 47.7425, GNorm = 12.7381, lr_0 = 6.3280e-04
Validation prc-auc = 0.245177
Epoch 275
Validation prc-auc = 0.251377
Epoch 276
Validation prc-auc = 0.256011
Epoch 277
Validation prc-auc = 0.258650
Epoch 278
Validation prc-auc = 0.263856
Epoch 279
Loss = 1.8232e-02, PNorm = 47.7449, GNorm = 18.1601, lr_0 = 6.2739e-04
Validation prc-auc = 0.261583
Epoch 280
Validation prc-auc = 0.257125
Epoch 281
Validation prc-auc = 0.248750
Epoch 282
Validation prc-auc = 0.213577
Epoch 283
Validation prc-auc = 0.212865
Epoch 284
Loss = 4.5419e-04, PNorm = 47.7465, GNorm = 0.1853, lr_0 = 6.2203e-04
Validation prc-auc = 0.244372
Epoch 285
Validation prc-auc = 0.249275
Epoch 286
Validation prc-auc = 0.257235
Epoch 287
Validation prc-auc = 0.260579
Epoch 288
Validation prc-auc = 0.255670
Epoch 289
Loss = 1.6835e-05, PNorm = 47.7477, GNorm = 0.0072, lr_0 = 6.1671e-04
Validation prc-auc = 0.244269
Epoch 290
Validation prc-auc = 0.239672
Epoch 291
Validation prc-auc = 0.211767
Epoch 292
Validation prc-auc = 0.209190
Epoch 293
Validation prc-auc = 0.210557
Epoch 294
Loss = 6.0407e-05, PNorm = 47.7487, GNorm = 0.0290, lr_0 = 6.1144e-04
Validation prc-auc = 0.241780
Epoch 295
Validation prc-auc = 0.242696
Epoch 296
Validation prc-auc = 0.249338
Epoch 297
Validation prc-auc = 0.254906
Epoch 298
Validation prc-auc = 0.259978
Epoch 299
Loss = 8.1263e-04, PNorm = 47.7492, GNorm = 0.0020, lr_0 = 6.0621e-04
Validation prc-auc = 0.261593
Model 0 best validation prc-auc = 0.476278 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.564847
Ensemble test prc-auc = 0.564847
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1700, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 3,405,101
Moving model to cuda
Epoch 0
Warning: Found a task with predictions all 0s or all 1s
Validation prc-auc = nan
Epoch 1
Validation prc-auc = 0.352512
Epoch 2
Validation prc-auc = 0.520167
Epoch 3
Validation prc-auc = 0.491551
Epoch 4
Loss = 1.2124e+02, PNorm = 47.0577, GNorm = 1687.0644, lr_0 = 6.5000e-04
Validation prc-auc = 0.446725
Epoch 5
Validation prc-auc = 0.440282
Epoch 6
Validation prc-auc = 0.411933
Epoch 7
Validation prc-auc = 0.441197
Epoch 8
Validation prc-auc = 0.474237
Epoch 9
Loss = 2.0434e+01, PNorm = 47.1530, GNorm = 655.8776, lr_0 = 9.9743e-04
Validation prc-auc = 0.330944
Epoch 10
Validation prc-auc = 0.277849
Epoch 11
Validation prc-auc = 0.285662
Epoch 12
Validation prc-auc = 0.122385
Epoch 13
Validation prc-auc = 0.170870
Epoch 14
Loss = 2.5885e+00, PNorm = 47.2437, GNorm = 14.7413, lr_0 = 9.8890e-04
Validation prc-auc = 0.229344
Epoch 15
Validation prc-auc = 0.272535
Epoch 16
Validation prc-auc = 0.280853
Epoch 17
Validation prc-auc = 0.206996
Epoch 18
Validation prc-auc = 0.104570
Epoch 19
Loss = 6.4295e+00, PNorm = 47.2972, GNorm = 851.5329, lr_0 = 9.8045e-04
Validation prc-auc = 0.436219
Epoch 20
Validation prc-auc = 0.247388
Epoch 21
Validation prc-auc = 0.235760
Epoch 22
Validation prc-auc = 0.400306
Epoch 23
Validation prc-auc = 0.414055
Epoch 24
Loss = 1.6703e+01, PNorm = 47.3393, GNorm = 142.7480, lr_0 = 9.7207e-04
Validation prc-auc = 0.451825
Epoch 25
Validation prc-auc = 0.416059
Epoch 26
Validation prc-auc = 0.412080
Epoch 27
Validation prc-auc = 0.413272
Epoch 28
Validation prc-auc = 0.374490
Epoch 29
Loss = 6.4231e+00, PNorm = 47.3853, GNorm = 255.4106, lr_0 = 9.6376e-04
Validation prc-auc = 0.388898
Epoch 30
Validation prc-auc = 0.325616
Epoch 31
Validation prc-auc = 0.238672
Epoch 32
Validation prc-auc = 0.230113
Epoch 33
Validation prc-auc = 0.159799
Epoch 34
Loss = 6.4521e-01, PNorm = 47.4207, GNorm = 227.6349, lr_0 = 9.5552e-04
Validation prc-auc = 0.223626
Epoch 35
Validation prc-auc = 0.268679
Epoch 36
Validation prc-auc = 0.254713
Epoch 37
Validation prc-auc = 0.227087
Epoch 38
Validation prc-auc = 0.295847
Epoch 39
Loss = 1.5846e+00, PNorm = 47.4421, GNorm = 109.3206, lr_0 = 9.4735e-04
Validation prc-auc = 0.299131
Epoch 40
Validation prc-auc = 0.261772
Epoch 41
Validation prc-auc = 0.157824
Epoch 42
Validation prc-auc = 0.281572
Epoch 43
Validation prc-auc = 0.235301
Epoch 44
Loss = 1.9065e-01, PNorm = 47.4559, GNorm = 38.4513, lr_0 = 9.3925e-04
Validation prc-auc = 0.202257
Epoch 45
Validation prc-auc = 0.159516
Epoch 46
Validation prc-auc = 0.182892
Epoch 47
Validation prc-auc = 0.184533
Epoch 48
Validation prc-auc = 0.159390
Epoch 49
Loss = 4.2691e-03, PNorm = 47.4628, GNorm = 3.5220, lr_0 = 9.3122e-04
Validation prc-auc = 0.201957
Epoch 50
Validation prc-auc = 0.246562
Epoch 51
Validation prc-auc = 0.255249
Epoch 52
Validation prc-auc = 0.211824
Epoch 53
Validation prc-auc = 0.206507
Epoch 54
Loss = 1.3201e-01, PNorm = 47.4682, GNorm = 32.0109, lr_0 = 9.2326e-04
Validation prc-auc = 0.213907
Epoch 55
Validation prc-auc = 0.223623
Epoch 56
Validation prc-auc = 0.250816
Epoch 57
Validation prc-auc = 0.266594
Epoch 58
Validation prc-auc = 0.229924
Epoch 59
Loss = 2.2109e-01, PNorm = 47.4725, GNorm = 129.9716, lr_0 = 9.1537e-04
Validation prc-auc = 0.246202
Epoch 60
Validation prc-auc = 0.233427
Epoch 61
Validation prc-auc = 0.252687
Epoch 62
Validation prc-auc = 0.229954
Epoch 63
Validation prc-auc = 0.222645
Epoch 64
Loss = 1.5757e+00, PNorm = 47.4751, GNorm = 109.6265, lr_0 = 9.0754e-04
Validation prc-auc = 0.168461
Epoch 65
Validation prc-auc = 0.111082
Epoch 66
Validation prc-auc = 0.201100
Epoch 67
Validation prc-auc = 0.312460
Epoch 68
Validation prc-auc = 0.278497
Epoch 69
Loss = 9.6060e-01, PNorm = 47.4803, GNorm = 19.8064, lr_0 = 8.9978e-04
Validation prc-auc = 0.277096
Epoch 70
Validation prc-auc = 0.254953
Epoch 71
Validation prc-auc = 0.230849
Epoch 72
Validation prc-auc = 0.227932
Epoch 73
Validation prc-auc = 0.231218
Epoch 74
Loss = 4.7923e-01, PNorm = 47.4912, GNorm = 1.1234, lr_0 = 8.9209e-04
Validation prc-auc = 0.231393
Epoch 75
Validation prc-auc = 0.186767
Epoch 76
Validation prc-auc = 0.181169
Epoch 77
Validation prc-auc = 0.184355
Epoch 78
Validation prc-auc = 0.187916
Epoch 79
Loss = 9.2900e-01, PNorm = 47.5006, GNorm = 182.3837, lr_0 = 8.8447e-04
Validation prc-auc = 0.125789
Epoch 80
Validation prc-auc = 0.125788
Epoch 81
Validation prc-auc = 0.191172
Epoch 82
Validation prc-auc = 0.254501
Epoch 83
Validation prc-auc = 0.316202
Epoch 84
Loss = 7.3836e-01, PNorm = 47.5063, GNorm = 113.7612, lr_0 = 8.7691e-04
Validation prc-auc = 0.310941
Epoch 85
Validation prc-auc = 0.307744
Epoch 86
Validation prc-auc = 0.297319
Epoch 87
Validation prc-auc = 0.267180
Epoch 88
Validation prc-auc = 0.261702
Epoch 89
Loss = 2.4599e-02, PNorm = 47.5094, GNorm = 17.2168, lr_0 = 8.6941e-04
Validation prc-auc = 0.244476
Epoch 90
Validation prc-auc = 0.248463
Epoch 91
Validation prc-auc = 0.240926
Epoch 92
Validation prc-auc = 0.239160
Epoch 93
Validation prc-auc = 0.197026
Epoch 94
Loss = 2.1765e-03, PNorm = 47.5126, GNorm = 1.2007, lr_0 = 8.6198e-04
Validation prc-auc = 0.193757
Epoch 95
Validation prc-auc = 0.133040
Epoch 96
Validation prc-auc = 0.228461
Epoch 97
Validation prc-auc = 0.318947
Epoch 98
Validation prc-auc = 0.318294
Epoch 99
Loss = 2.8272e-01, PNorm = 47.5147, GNorm = 110.7923, lr_0 = 8.5461e-04
Validation prc-auc = 0.315931
Epoch 100
Validation prc-auc = 0.284501
Epoch 101
Validation prc-auc = 0.300652
Epoch 102
Validation prc-auc = 0.308448
Epoch 103
Validation prc-auc = 0.323157
Epoch 104
Loss = 4.2315e-02, PNorm = 47.5167, GNorm = 75.8038, lr_0 = 8.4730e-04
Validation prc-auc = 0.342371
Epoch 105
Validation prc-auc = 0.343676
Epoch 106
Validation prc-auc = 0.349179
Epoch 107
Validation prc-auc = 0.351976
Epoch 108
Validation prc-auc = 0.351328
Epoch 109
Loss = 1.4636e+00, PNorm = 47.5196, GNorm = 109.9435, lr_0 = 8.4006e-04
Validation prc-auc = 0.335972
Epoch 110
Validation prc-auc = 0.313415
Epoch 111
Validation prc-auc = 0.224859
Epoch 112
Validation prc-auc = 0.316901
Epoch 113
Validation prc-auc = 0.303340
Epoch 114
Loss = 3.0142e-01, PNorm = 47.5230, GNorm = 61.5128, lr_0 = 8.3288e-04
Validation prc-auc = 0.270992
Epoch 115
Validation prc-auc = 0.252211
Epoch 116
Validation prc-auc = 0.219179
Epoch 117
Validation prc-auc = 0.115289
Epoch 118
Validation prc-auc = 0.150542
Epoch 119
Loss = 1.3557e-01, PNorm = 47.5263, GNorm = 7.7227, lr_0 = 8.2576e-04
Validation prc-auc = 0.235395
Epoch 120
Validation prc-auc = 0.259230
Epoch 121
Validation prc-auc = 0.276774
Epoch 122
Validation prc-auc = 0.289110
Epoch 123
Validation prc-auc = 0.313024
Epoch 124
Loss = 2.6081e+00, PNorm = 47.5291, GNorm = 0.0000, lr_0 = 8.1870e-04
Validation prc-auc = 0.355194
Epoch 125
Validation prc-auc = 0.340257
Epoch 126
Validation prc-auc = 0.332409
Epoch 127
Validation prc-auc = 0.308232
Epoch 128
Validation prc-auc = 0.301309
Epoch 129
Loss = 1.2978e-04, PNorm = 47.5315, GNorm = 0.0051, lr_0 = 8.1170e-04
Validation prc-auc = 0.307803
Epoch 130
Validation prc-auc = 0.261188
Epoch 131
Validation prc-auc = 0.248880
Epoch 132
Validation prc-auc = 0.258275
Epoch 133
Validation prc-auc = 0.264990
Epoch 134
Loss = 1.3076e-03, PNorm = 47.5342, GNorm = 0.6279, lr_0 = 8.0476e-04
Validation prc-auc = 0.269410
Epoch 135
Validation prc-auc = 0.267230
Epoch 136
Validation prc-auc = 0.268017
Epoch 137
Validation prc-auc = 0.270385
Epoch 138
Validation prc-auc = 0.276919
Epoch 139
Loss = 3.4257e-03, PNorm = 47.5368, GNorm = 1.1803, lr_0 = 7.9788e-04
Validation prc-auc = 0.270967
Epoch 140
Validation prc-auc = 0.212641
Epoch 141
Validation prc-auc = 0.144671
Epoch 142
Validation prc-auc = 0.164873
Epoch 143
Validation prc-auc = 0.235272
Epoch 144
Loss = 4.8454e-01, PNorm = 47.5388, GNorm = 85.0456, lr_0 = 7.9106e-04
Validation prc-auc = 0.239972
Epoch 145
Validation prc-auc = 0.197466
Epoch 146
Validation prc-auc = 0.124354
Epoch 147
Validation prc-auc = 0.311376
Epoch 148
Validation prc-auc = 0.304578
Epoch 149
Loss = 3.6173e+00, PNorm = 47.5451, GNorm = 79.4195, lr_0 = 7.8430e-04
Validation prc-auc = 0.341297
Epoch 150
Validation prc-auc = 0.400340
Epoch 151
Validation prc-auc = 0.307807
Epoch 152
Validation prc-auc = 0.313178
Epoch 153
Validation prc-auc = 0.248528
Epoch 154
Loss = 4.4572e+00, PNorm = 47.5671, GNorm = 163.6432, lr_0 = 7.7759e-04
Validation prc-auc = 0.162250
Epoch 155
Validation prc-auc = 0.165761
Epoch 156
Validation prc-auc = 0.129731
Epoch 157
Validation prc-auc = 0.201978
Epoch 158
Validation prc-auc = 0.222659
Epoch 159
Loss = 1.0205e+00, PNorm = 47.5873, GNorm = 73.7512, lr_0 = 7.7095e-04
Validation prc-auc = 0.248073
Epoch 160
Validation prc-auc = 0.216829
Epoch 161
Validation prc-auc = 0.194162
Epoch 162
Validation prc-auc = 0.209538
Epoch 163
Validation prc-auc = 0.259286
Epoch 164
Loss = 6.1142e-01, PNorm = 47.6006, GNorm = 80.2660, lr_0 = 7.6436e-04
Validation prc-auc = 0.196381
Epoch 165
Validation prc-auc = 0.118751
Epoch 166
Validation prc-auc = 0.167894
Epoch 167
Validation prc-auc = 0.278430
Epoch 168
Validation prc-auc = 0.275088
Epoch 169
Loss = 8.4948e-01, PNorm = 47.6107, GNorm = 97.2649, lr_0 = 7.5782e-04
Validation prc-auc = 0.264966
Epoch 170
Validation prc-auc = 0.302413
Epoch 171
Validation prc-auc = 0.360910
Epoch 172
Validation prc-auc = 0.306324
Epoch 173
Validation prc-auc = 0.288073
Epoch 174
Loss = 1.1637e+00, PNorm = 47.6200, GNorm = 84.4776, lr_0 = 7.5134e-04
Validation prc-auc = 0.236886
Epoch 175
Validation prc-auc = 0.320782
Epoch 176
Validation prc-auc = 0.317833
Epoch 177
Validation prc-auc = 0.136631
Epoch 178
Validation prc-auc = 0.110730
Epoch 179
Loss = 3.1418e-01, PNorm = 47.6365, GNorm = 183.0859, lr_0 = 7.4492e-04
Validation prc-auc = 0.163503
Epoch 180
Validation prc-auc = 0.283140
Epoch 181
Validation prc-auc = 0.282121
Epoch 182
Validation prc-auc = 0.233334
Epoch 183
Validation prc-auc = 0.335548
Epoch 184
Loss = 2.9570e-01, PNorm = 47.6545, GNorm = 6.2360, lr_0 = 7.3855e-04
Validation prc-auc = 0.337065
Epoch 185
Validation prc-auc = 0.324355
Epoch 186
Validation prc-auc = 0.278600
Epoch 187
Validation prc-auc = 0.233947
Epoch 188
Validation prc-auc = 0.265705
Epoch 189
Loss = 1.0833e-01, PNorm = 47.6738, GNorm = 1.8019, lr_0 = 7.3224e-04
Validation prc-auc = 0.263146
Epoch 190
Validation prc-auc = 0.260787
Epoch 191
Validation prc-auc = 0.197578
Epoch 192
Validation prc-auc = 0.228209
Epoch 193
Validation prc-auc = 0.273218
Epoch 194
Loss = 1.9004e-04, PNorm = 47.6917, GNorm = 0.1098, lr_0 = 7.2598e-04
Validation prc-auc = 0.266129
Epoch 195
Validation prc-auc = 0.270557
Epoch 196
Validation prc-auc = 0.237661
Epoch 197
Validation prc-auc = 0.239325
Epoch 198
Validation prc-auc = 0.237308
Epoch 199
Loss = 3.4435e-03, PNorm = 47.7016, GNorm = 2.0517, lr_0 = 7.1977e-04
Validation prc-auc = 0.238086
Epoch 200
Validation prc-auc = 0.238185
Epoch 201
Validation prc-auc = 0.279690
Epoch 202
Validation prc-auc = 0.304811
Epoch 203
Validation prc-auc = 0.301066
Epoch 204
Loss = 3.0319e-04, PNorm = 47.7081, GNorm = 0.5928, lr_0 = 7.1362e-04
Validation prc-auc = 0.328405
Epoch 205
Validation prc-auc = 0.257748
Epoch 206
Validation prc-auc = 0.191900
Epoch 207
Validation prc-auc = 0.229495
Epoch 208
Validation prc-auc = 0.235533
Epoch 209
Loss = 2.2385e-03, PNorm = 47.7169, GNorm = 3.4223, lr_0 = 7.0752e-04
Validation prc-auc = 0.288162
Epoch 210
Validation prc-auc = 0.226684
Epoch 211
Validation prc-auc = 0.213093
Epoch 212
Validation prc-auc = 0.208224
Epoch 213
Validation prc-auc = 0.204993
Epoch 214
Loss = 5.2788e-03, PNorm = 47.7271, GNorm = 4.1447, lr_0 = 7.0147e-04
Validation prc-auc = 0.174796
Epoch 215
Validation prc-auc = 0.177200
Epoch 216
Validation prc-auc = 0.184937
Epoch 217
Validation prc-auc = 0.185971
Epoch 218
Validation prc-auc = 0.189430
Epoch 219
Loss = 1.6093e-02, PNorm = 47.7326, GNorm = 23.1181, lr_0 = 6.9548e-04
Validation prc-auc = 0.186390
Epoch 220
Validation prc-auc = 0.184802
Epoch 221
Validation prc-auc = 0.182316
Epoch 222
Validation prc-auc = 0.240814
Epoch 223
Validation prc-auc = 0.241895
Epoch 224
Loss = 1.3255e-02, PNorm = 47.7371, GNorm = 75.3256, lr_0 = 6.8953e-04
Validation prc-auc = 0.214869
Epoch 225
Validation prc-auc = 0.200587
Epoch 226
Validation prc-auc = 0.212187
Epoch 227
Validation prc-auc = 0.227115
Epoch 228
Validation prc-auc = 0.230171
Epoch 229
Loss = 3.1201e-03, PNorm = 47.7411, GNorm = 12.8220, lr_0 = 6.8364e-04
Validation prc-auc = 0.228289
Epoch 230
Validation prc-auc = 0.237305
Epoch 231
Validation prc-auc = 0.212552
Epoch 232
Validation prc-auc = 0.192898
Epoch 233
Validation prc-auc = 0.208850
Epoch 234
Loss = 7.5915e-03, PNorm = 47.7499, GNorm = 16.5314, lr_0 = 6.7779e-04
Validation prc-auc = 0.213103
Epoch 235
Validation prc-auc = 0.243883
Epoch 236
Validation prc-auc = 0.255029
Epoch 237
Validation prc-auc = 0.184696
Epoch 238
Validation prc-auc = 0.252978
Epoch 239
Loss = 2.8763e-04, PNorm = 47.7627, GNorm = 0.1790, lr_0 = 6.7200e-04
Validation prc-auc = 0.270833
Epoch 240
Validation prc-auc = 0.229875
Epoch 241
Validation prc-auc = 0.200122
Epoch 242
Validation prc-auc = 0.165502
Epoch 243
Validation prc-auc = 0.222593
Epoch 244
Loss = 2.8220e-03, PNorm = 47.7743, GNorm = 1.6652, lr_0 = 6.6625e-04
Validation prc-auc = 0.223094
Epoch 245
Validation prc-auc = 0.221458
Epoch 246
Validation prc-auc = 0.221966
Epoch 247
Validation prc-auc = 0.273427
Epoch 248
Validation prc-auc = 0.274960
Epoch 249
Loss = 3.9691e-01, PNorm = 47.7800, GNorm = 92.9566, lr_0 = 6.6056e-04
Validation prc-auc = 0.270914
Epoch 250
Validation prc-auc = 0.257625
Epoch 251
Validation prc-auc = 0.267190
Epoch 252
Validation prc-auc = 0.275396
Epoch 253
Validation prc-auc = 0.317515
Epoch 254
Loss = 3.1591e-03, PNorm = 47.7837, GNorm = 1.0088, lr_0 = 6.5491e-04
Validation prc-auc = 0.303580
Epoch 255
Validation prc-auc = 0.296117
Epoch 256
Validation prc-auc = 0.307941
Epoch 257
Validation prc-auc = 0.327740
Epoch 258
Validation prc-auc = 0.314221
Epoch 259
Loss = 3.2121e-02, PNorm = 47.7861, GNorm = 0.8813, lr_0 = 6.4931e-04
Validation prc-auc = 0.330945
Epoch 260
Validation prc-auc = 0.267509
Epoch 261
Validation prc-auc = 0.210518
Epoch 262
Validation prc-auc = 0.201121
Epoch 263
Validation prc-auc = 0.248458
Epoch 264
Loss = 1.2420e-04, PNorm = 47.7915, GNorm = 0.0838, lr_0 = 6.4376e-04
Validation prc-auc = 0.270968
Epoch 265
Validation prc-auc = 0.270898
Epoch 266
Validation prc-auc = 0.268444
Epoch 267
Validation prc-auc = 0.268380
Epoch 268
Validation prc-auc = 0.267321
Epoch 269
Loss = 4.7263e-04, PNorm = 47.7952, GNorm = 0.3141, lr_0 = 6.3826e-04
Validation prc-auc = 0.266762
Epoch 270
Validation prc-auc = 0.265740
Epoch 271
Validation prc-auc = 0.269390
Epoch 272
Validation prc-auc = 0.268703
Epoch 273
Validation prc-auc = 0.269309
Epoch 274
Loss = 1.5095e-02, PNorm = 47.7971, GNorm = 0.2057, lr_0 = 6.3280e-04
Validation prc-auc = 0.239572
Epoch 275
Validation prc-auc = 0.239256
Epoch 276
Validation prc-auc = 0.238602
Epoch 277
Validation prc-auc = 0.238814
Epoch 278
Validation prc-auc = 0.239102
Epoch 279
Loss = 5.5730e-03, PNorm = 47.7981, GNorm = 0.0386, lr_0 = 6.2739e-04
Validation prc-auc = 0.239783
Epoch 280
Validation prc-auc = 0.239525
Epoch 281
Validation prc-auc = 0.239298
Epoch 282
Validation prc-auc = 0.239155
Epoch 283
Validation prc-auc = 0.238843
Epoch 284
Loss = 4.5329e-04, PNorm = 47.7987, GNorm = 0.3136, lr_0 = 6.2203e-04
Validation prc-auc = 0.238705
Epoch 285
Validation prc-auc = 0.238544
Epoch 286
Validation prc-auc = 0.238327
Epoch 287
Validation prc-auc = 0.238327
Epoch 288
Validation prc-auc = 0.238327
Epoch 289
Loss = 1.0981e-04, PNorm = 47.7990, GNorm = 0.0538, lr_0 = 6.1671e-04
Validation prc-auc = 0.238327
Epoch 290
Validation prc-auc = 0.237709
Epoch 291
Validation prc-auc = 0.237576
Epoch 292
Validation prc-auc = 0.238327
Epoch 293
Validation prc-auc = 0.237388
Epoch 294
Loss = 2.0849e-04, PNorm = 47.7992, GNorm = 0.0061, lr_0 = 6.1144e-04
Validation prc-auc = 0.237549
Epoch 295
Validation prc-auc = 0.237766
Epoch 296
Validation prc-auc = 0.237766
Epoch 297
Validation prc-auc = 0.237766
Epoch 298
Validation prc-auc = 0.237766
Epoch 299
Loss = 1.2541e-03, PNorm = 47.7994, GNorm = 0.8373, lr_0 = 6.0621e-04
Validation prc-auc = 0.237766
Model 0 best validation prc-auc = 0.520167 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.508968
Ensemble test prc-auc = 0.508968
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1700, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 3,405,101
Moving model to cuda
Epoch 0
Warning: Found a task with predictions all 0s or all 1s
Validation prc-auc = nan
Epoch 1
Validation prc-auc = 0.330280
Epoch 2
Validation prc-auc = 0.326907
Epoch 3
Validation prc-auc = 0.453123
Epoch 4
Loss = 7.2217e+01, PNorm = 47.0602, GNorm = 1525.4885, lr_0 = 6.5000e-04
Validation prc-auc = 0.448098
Epoch 5
Validation prc-auc = 0.487854
Epoch 6
Validation prc-auc = 0.480513
Epoch 7
Validation prc-auc = 0.430363
Epoch 8
Validation prc-auc = 0.413723
Epoch 9
Loss = 2.7890e+01, PNorm = 47.1647, GNorm = 853.4312, lr_0 = 9.9743e-04
Validation prc-auc = 0.394607
Epoch 10
Validation prc-auc = 0.353872
Epoch 11
Validation prc-auc = 0.273715
Epoch 12
Validation prc-auc = 0.164680
Epoch 13
Validation prc-auc = 0.306956
Epoch 14
Loss = 7.8762e+00, PNorm = 47.2684, GNorm = 599.4154, lr_0 = 9.8890e-04
Validation prc-auc = 0.231518
Epoch 15
Validation prc-auc = 0.233996
Epoch 16
Validation prc-auc = 0.281133
Epoch 17
Validation prc-auc = 0.280359
Epoch 18
Validation prc-auc = 0.303966
Epoch 19
Loss = 1.8436e+00, PNorm = 47.3323, GNorm = 135.4319, lr_0 = 9.8045e-04
Validation prc-auc = 0.213309
Epoch 20
Validation prc-auc = 0.324033
Epoch 21
Validation prc-auc = 0.278150
Epoch 22
Validation prc-auc = 0.254961
Epoch 23
Validation prc-auc = 0.237022
Epoch 24
Loss = 3.2483e+00, PNorm = 47.3689, GNorm = 217.3418, lr_0 = 9.7207e-04
Validation prc-auc = 0.112142
Epoch 25
Validation prc-auc = 0.173545
Epoch 26
Validation prc-auc = 0.175936
Epoch 27
Validation prc-auc = 0.125704
Epoch 28
Validation prc-auc = 0.339575
Epoch 29
Loss = 2.1004e+00, PNorm = 47.3887, GNorm = 278.2797, lr_0 = 9.6376e-04
Validation prc-auc = 0.347311
Epoch 30
Validation prc-auc = 0.382792
Epoch 31
Validation prc-auc = 0.354833
Epoch 32
Validation prc-auc = 0.385360
Epoch 33
Validation prc-auc = 0.327257
Epoch 34
Loss = 2.6009e+00, PNorm = 47.4040, GNorm = 253.9222, lr_0 = 9.5552e-04
Validation prc-auc = 0.320297
Epoch 35
Validation prc-auc = 0.199509
Epoch 36
Validation prc-auc = 0.194000
Epoch 37
Validation prc-auc = 0.231022
Epoch 38
Validation prc-auc = 0.145898
Epoch 39
Loss = 1.2429e+00, PNorm = 47.4212, GNorm = 386.3173, lr_0 = 9.4735e-04
Validation prc-auc = 0.148080
Epoch 40
Validation prc-auc = 0.193367
Epoch 41
Validation prc-auc = 0.271308
Epoch 42
Validation prc-auc = 0.107972
Epoch 43
Validation prc-auc = 0.289509
Epoch 44
Loss = 3.2693e+00, PNorm = 47.4363, GNorm = 367.6191, lr_0 = 9.3925e-04
Validation prc-auc = 0.416413
Epoch 45
Validation prc-auc = 0.397137
Epoch 46
Validation prc-auc = 0.355336
Epoch 47
Validation prc-auc = 0.378956
Epoch 48
Validation prc-auc = 0.364355
Epoch 49
Loss = 3.2602e+00, PNorm = 47.4542, GNorm = 216.9752, lr_0 = 9.3122e-04
Validation prc-auc = 0.372727
Epoch 50
Validation prc-auc = 0.194182
Epoch 51
Validation prc-auc = 0.222783
Epoch 52
Validation prc-auc = 0.324961
Epoch 53
Validation prc-auc = 0.350284
Epoch 54
Loss = 1.9525e+00, PNorm = 47.4695, GNorm = 2.3576, lr_0 = 9.2326e-04
Validation prc-auc = 0.226547
Epoch 55
Validation prc-auc = 0.195538
Epoch 56
Validation prc-auc = 0.163980
Epoch 57
Validation prc-auc = 0.100490
Epoch 58
Validation prc-auc = 0.084606
Epoch 59
Loss = 1.0748e+00, PNorm = 47.4818, GNorm = 105.1700, lr_0 = 9.1537e-04
Validation prc-auc = 0.079678
Epoch 60
Validation prc-auc = 0.096171
Epoch 61
Validation prc-auc = 0.114143
Epoch 62
Validation prc-auc = 0.182455
Epoch 63
Validation prc-auc = 0.343081
Epoch 64
Loss = 1.0785e+00, PNorm = 47.4922, GNorm = 0.0659, lr_0 = 9.0754e-04
Validation prc-auc = 0.397330
Epoch 65
Validation prc-auc = 0.418366
Epoch 66
Validation prc-auc = 0.342680
Epoch 67
Validation prc-auc = 0.207813
Epoch 68
Validation prc-auc = 0.163886
Epoch 69
Loss = 4.5981e-01, PNorm = 47.5009, GNorm = 80.3619, lr_0 = 8.9978e-04
Validation prc-auc = 0.148931
Epoch 70
Validation prc-auc = 0.251946
Epoch 71
Validation prc-auc = 0.326940
Epoch 72
Validation prc-auc = 0.152085
Epoch 73
Validation prc-auc = 0.130273
Epoch 74
Loss = 4.8870e-01, PNorm = 47.5072, GNorm = 141.3255, lr_0 = 8.9209e-04
Validation prc-auc = 0.203791
Epoch 75
Validation prc-auc = 0.318836
Epoch 76
Validation prc-auc = 0.272618
Epoch 77
Validation prc-auc = 0.110641
Epoch 78
Validation prc-auc = 0.175859
Epoch 79
Loss = 1.4737e-03, PNorm = 47.5170, GNorm = 0.4956, lr_0 = 8.8447e-04
Validation prc-auc = 0.350947
Epoch 80
Validation prc-auc = 0.417644
Epoch 81
Validation prc-auc = 0.427978
Epoch 82
Validation prc-auc = 0.359948
Epoch 83
Validation prc-auc = 0.357508
Epoch 84
Loss = 5.9443e-05, PNorm = 47.5248, GNorm = 0.0038, lr_0 = 8.7691e-04
Validation prc-auc = 0.424362
Epoch 85
Validation prc-auc = 0.408305
Epoch 86
Validation prc-auc = 0.306136
Epoch 87
Validation prc-auc = 0.209064
Epoch 88
Validation prc-auc = 0.198759
Epoch 89
Loss = 5.0324e-01, PNorm = 47.5328, GNorm = 102.3473, lr_0 = 8.6941e-04
Validation prc-auc = 0.185809
Epoch 90
Validation prc-auc = 0.187507
Epoch 91
Validation prc-auc = 0.175178
Epoch 92
Validation prc-auc = 0.161364
Epoch 93
Validation prc-auc = 0.267295
Epoch 94
Loss = 5.6117e-01, PNorm = 47.5404, GNorm = 121.3596, lr_0 = 8.6198e-04
Validation prc-auc = 0.309391
Epoch 95
Validation prc-auc = 0.297180
Epoch 96
Validation prc-auc = 0.338859
Epoch 97
Validation prc-auc = 0.312606
Epoch 98
Validation prc-auc = 0.326216
Epoch 99
Loss = 2.1737e-01, PNorm = 47.5470, GNorm = 1.8922, lr_0 = 8.5461e-04
Validation prc-auc = 0.184338
Epoch 100
Validation prc-auc = 0.130980
Epoch 101
Validation prc-auc = 0.173873
Epoch 102
Validation prc-auc = 0.297373
Epoch 103
Validation prc-auc = 0.375217
Epoch 104
Loss = 3.9351e-01, PNorm = 47.5516, GNorm = 59.3193, lr_0 = 8.4730e-04
Validation prc-auc = 0.325439
Epoch 105
Validation prc-auc = 0.164945
Epoch 106
Validation prc-auc = 0.193553
Epoch 107
Validation prc-auc = 0.348519
Epoch 108
Validation prc-auc = 0.289609
Epoch 109
Loss = 4.4580e-01, PNorm = 47.5592, GNorm = 13.5284, lr_0 = 8.4006e-04
Validation prc-auc = 0.158393
Epoch 110
Validation prc-auc = 0.104864
Epoch 111
Validation prc-auc = 0.107563
Epoch 112
Validation prc-auc = 0.174781
Epoch 113
Validation prc-auc = 0.230183
Epoch 114
Loss = 1.5900e+00, PNorm = 47.5668, GNorm = 96.0191, lr_0 = 8.3288e-04
Validation prc-auc = 0.197287
Epoch 115
Validation prc-auc = 0.150113
Epoch 116
Validation prc-auc = 0.139914
Epoch 117
Validation prc-auc = 0.188758
Epoch 118
Validation prc-auc = 0.246770
Epoch 119
Loss = 3.4099e-02, PNorm = 47.5721, GNorm = 125.6434, lr_0 = 8.2576e-04
Validation prc-auc = 0.220638
Epoch 120
Validation prc-auc = 0.135538
Epoch 121
Validation prc-auc = 0.119617
Epoch 122
Validation prc-auc = 0.116390
Epoch 123
Validation prc-auc = 0.170646
Epoch 124
Loss = 9.4404e-04, PNorm = 47.5754, GNorm = 7.8104, lr_0 = 8.1870e-04
Validation prc-auc = 0.303513
Epoch 125
Validation prc-auc = 0.347602
Epoch 126
Validation prc-auc = 0.255729
Epoch 127
Validation prc-auc = 0.185208
Epoch 128
Validation prc-auc = 0.242741
Epoch 129
Loss = 2.8278e-01, PNorm = 47.5813, GNorm = 55.9349, lr_0 = 8.1170e-04
Validation prc-auc = 0.315664
Epoch 130
Validation prc-auc = 0.297517
Epoch 131
Validation prc-auc = 0.277930
Epoch 132
Validation prc-auc = 0.164080
Epoch 133
Validation prc-auc = 0.149618
Epoch 134
Loss = 4.1923e-01, PNorm = 47.5941, GNorm = 110.1566, lr_0 = 8.0476e-04
Validation prc-auc = 0.196876
Epoch 135
Validation prc-auc = 0.130794
Epoch 136
Validation prc-auc = 0.149366
Epoch 137
Validation prc-auc = 0.151220
Epoch 138
Validation prc-auc = 0.157124
Epoch 139
Loss = 1.4186e+00, PNorm = 47.6050, GNorm = 143.0918, lr_0 = 7.9788e-04
Validation prc-auc = 0.171215
Epoch 140
Validation prc-auc = 0.245126
Epoch 141
Validation prc-auc = 0.236413
Epoch 142
Validation prc-auc = 0.232388
Epoch 143
Validation prc-auc = 0.198643
Epoch 144
Loss = 8.5447e-02, PNorm = 47.6134, GNorm = 4.1055, lr_0 = 7.9106e-04
Validation prc-auc = 0.204278
Epoch 145
Validation prc-auc = 0.208379
Epoch 146
Validation prc-auc = 0.214097
Epoch 147
Validation prc-auc = 0.218996
Epoch 148
Validation prc-auc = 0.184800
Epoch 149
Loss = 1.7054e-02, PNorm = 47.6180, GNorm = 6.5121, lr_0 = 7.8430e-04
Validation prc-auc = 0.184984
Epoch 150
Validation prc-auc = 0.185020
Epoch 151
Validation prc-auc = 0.184069
Epoch 152
Validation prc-auc = 0.180917
Epoch 153
Validation prc-auc = 0.175157
Epoch 154
Loss = 7.1009e-03, PNorm = 47.6206, GNorm = 27.4041, lr_0 = 7.7759e-04
Validation prc-auc = 0.173331
Epoch 155
Validation prc-auc = 0.185343
Epoch 156
Validation prc-auc = 0.207764
Epoch 157
Validation prc-auc = 0.209214
Epoch 158
Validation prc-auc = 0.212478
Epoch 159
Loss = 2.2659e-02, PNorm = 47.6221, GNorm = 1.4561, lr_0 = 7.7095e-04
Validation prc-auc = 0.166885
Epoch 160
Validation prc-auc = 0.170997
Epoch 161
Validation prc-auc = 0.181367
Epoch 162
Validation prc-auc = 0.247999
Epoch 163
Validation prc-auc = 0.269089
Epoch 164
Loss = 1.2121e-01, PNorm = 47.6237, GNorm = 142.4768, lr_0 = 7.6436e-04
Validation prc-auc = 0.130409
Epoch 165
Validation prc-auc = 0.132601
Epoch 166
Validation prc-auc = 0.165010
Epoch 167
Validation prc-auc = 0.222561
Epoch 168
Validation prc-auc = 0.219750
Epoch 169
Loss = 5.4656e-01, PNorm = 47.6266, GNorm = 46.2604, lr_0 = 7.5782e-04
Validation prc-auc = 0.237723
Epoch 170
Validation prc-auc = 0.223853
Epoch 171
Validation prc-auc = 0.299918
Epoch 172
Validation prc-auc = 0.312999
Epoch 173
Validation prc-auc = 0.332147
Epoch 174
Loss = 5.4956e+00, PNorm = 47.6320, GNorm = 299.5281, lr_0 = 7.5134e-04
Validation prc-auc = 0.358364
Epoch 175
Validation prc-auc = 0.155812
Epoch 176
Validation prc-auc = 0.210274
Epoch 177
Validation prc-auc = 0.336495
Epoch 178
Validation prc-auc = 0.115493
Epoch 179
Loss = 3.4331e+00, PNorm = 47.6664, GNorm = 552.5469, lr_0 = 7.4492e-04
Validation prc-auc = 0.136452
Epoch 180
Validation prc-auc = 0.273036
Epoch 181
Validation prc-auc = 0.329225
Epoch 182
Validation prc-auc = 0.370295
Epoch 183
Validation prc-auc = 0.371838
Epoch 184
Loss = 3.7446e-01, PNorm = 47.6984, GNorm = 121.9053, lr_0 = 7.3855e-04
Validation prc-auc = 0.317210
Epoch 185
Validation prc-auc = 0.290252
Epoch 186
Validation prc-auc = 0.195737
Epoch 187
Validation prc-auc = 0.151670
Epoch 188
Validation prc-auc = 0.145488
Epoch 189
Loss = 1.2542e+00, PNorm = 47.7213, GNorm = 153.1918, lr_0 = 7.3224e-04
Validation prc-auc = 0.138864
Epoch 190
Validation prc-auc = 0.139914
Epoch 191
Validation prc-auc = 0.132734
Epoch 192
Validation prc-auc = 0.156377
Epoch 193
Validation prc-auc = 0.236445
Epoch 194
Loss = 6.3702e-02, PNorm = 47.7336, GNorm = 3.8371, lr_0 = 7.2598e-04
Validation prc-auc = 0.235496
Epoch 195
Validation prc-auc = 0.242262
Epoch 196
Validation prc-auc = 0.241142
Epoch 197
Validation prc-auc = 0.255410
Epoch 198
Validation prc-auc = 0.260802
Epoch 199
Loss = 2.0991e-01, PNorm = 47.7421, GNorm = 2.1413, lr_0 = 7.1977e-04
Validation prc-auc = 0.233281
Epoch 200
Validation prc-auc = 0.227629
Epoch 201
Validation prc-auc = 0.210148
Epoch 202
Validation prc-auc = 0.186222
Epoch 203
Validation prc-auc = 0.101150
Epoch 204
Loss = 1.9199e-01, PNorm = 47.7524, GNorm = 69.5583, lr_0 = 7.1362e-04
Validation prc-auc = 0.105817
Epoch 205
Validation prc-auc = 0.137861
Epoch 206
Validation prc-auc = 0.098957
Epoch 207
Validation prc-auc = 0.103544
Epoch 208
Validation prc-auc = 0.121689
Epoch 209
Loss = 6.1519e-02, PNorm = 47.7610, GNorm = 6.6475, lr_0 = 7.0752e-04
Validation prc-auc = 0.173479
Epoch 210
Validation prc-auc = 0.222182
Epoch 211
Validation prc-auc = 0.227334
Epoch 212
Validation prc-auc = 0.166949
Epoch 213
Validation prc-auc = 0.127248
Epoch 214
Loss = 4.3932e-03, PNorm = 47.7677, GNorm = 0.0070, lr_0 = 7.0147e-04
Validation prc-auc = 0.125119
Epoch 215
Validation prc-auc = 0.152699
Epoch 216
Validation prc-auc = 0.158485
Epoch 217
Validation prc-auc = 0.151826
Epoch 218
Validation prc-auc = 0.113653
Epoch 219
Loss = 5.0931e-03, PNorm = 47.7731, GNorm = 6.9350, lr_0 = 6.9548e-04
Validation prc-auc = 0.102447
Epoch 220
Validation prc-auc = 0.106772
Epoch 221
Validation prc-auc = 0.127724
Epoch 222
Validation prc-auc = 0.215414
Epoch 223
Validation prc-auc = 0.230042
Epoch 224
Loss = 4.9061e-02, PNorm = 47.7774, GNorm = 0.2826, lr_0 = 6.8953e-04
Validation prc-auc = 0.308607
Epoch 225
Validation prc-auc = 0.241095
Epoch 226
Validation prc-auc = 0.180573
Epoch 227
Validation prc-auc = 0.172467
Epoch 228
Validation prc-auc = 0.165874
Epoch 229
Loss = 8.5271e-04, PNorm = 47.7813, GNorm = 0.1073, lr_0 = 6.8364e-04
Validation prc-auc = 0.163741
Epoch 230
Validation prc-auc = 0.160732
Epoch 231
Validation prc-auc = 0.160666
Epoch 232
Validation prc-auc = 0.163710
Epoch 233
Validation prc-auc = 0.163794
Epoch 234
Loss = 6.7310e-02, PNorm = 47.7829, GNorm = 0.5709, lr_0 = 6.7779e-04
Validation prc-auc = 0.159553
Epoch 235
Validation prc-auc = 0.159000
Epoch 236
Validation prc-auc = 0.159690
Epoch 237
Validation prc-auc = 0.161086
Epoch 238
Validation prc-auc = 0.162212
Epoch 239
Loss = 3.4498e-03, PNorm = 47.7837, GNorm = 2.1835, lr_0 = 6.7200e-04
Validation prc-auc = 0.162575
Epoch 240
Validation prc-auc = 0.162223
Epoch 241
Validation prc-auc = 0.162310
Epoch 242
Validation prc-auc = 0.161726
Epoch 243
Validation prc-auc = 0.165260
Epoch 244
Loss = 3.6177e-04, PNorm = 47.7842, GNorm = 0.2233, lr_0 = 6.6625e-04
Validation prc-auc = 0.165462
Epoch 245
Validation prc-auc = 0.165583
Epoch 246
Validation prc-auc = 0.166298
Epoch 247
Validation prc-auc = 0.166066
Epoch 248
Validation prc-auc = 0.166066
Epoch 249
Loss = 8.4157e-05, PNorm = 47.7845, GNorm = 0.0141, lr_0 = 6.6056e-04
Validation prc-auc = 0.166246
Epoch 250
Validation prc-auc = 0.166246
Epoch 251
Validation prc-auc = 0.166478
Epoch 252
Validation prc-auc = 0.166478
Epoch 253
Validation prc-auc = 0.166648
Epoch 254
Loss = 5.4146e-04, PNorm = 47.7845, GNorm = 0.0488, lr_0 = 6.5491e-04
Validation prc-auc = 0.166648
Epoch 255
Validation prc-auc = 0.166886
Epoch 256
Validation prc-auc = 0.166886
Epoch 257
Validation prc-auc = 0.166648
Epoch 258
Validation prc-auc = 0.166648
Epoch 259
Loss = 7.3847e-04, PNorm = 47.7846, GNorm = 0.4956, lr_0 = 6.4931e-04
Validation prc-auc = 0.166907
Epoch 260
Validation prc-auc = 0.166907
Epoch 261
Validation prc-auc = 0.166907
Epoch 262
Validation prc-auc = 0.166737
Epoch 263
Validation prc-auc = 0.166737
Epoch 264
Loss = 2.6735e-04, PNorm = 47.7847, GNorm = 0.0130, lr_0 = 6.4376e-04
Validation prc-auc = 0.166504
Epoch 265
Validation prc-auc = 0.166324
Epoch 266
Validation prc-auc = 0.166324
Epoch 267
Validation prc-auc = 0.166324
Epoch 268
Validation prc-auc = 0.166324
Epoch 269
Loss = 1.3267e-04, PNorm = 47.7848, GNorm = 0.0055, lr_0 = 6.3826e-04
Validation prc-auc = 0.166098
Epoch 270
Validation prc-auc = 0.166222
Epoch 271
Validation prc-auc = 0.166001
Epoch 272
Validation prc-auc = 0.166182
Epoch 273
Validation prc-auc = 0.166324
Epoch 274
Loss = 1.8067e-04, PNorm = 47.7848, GNorm = 0.1205, lr_0 = 6.3280e-04
Validation prc-auc = 0.166324
Epoch 275
Validation prc-auc = 0.166907
Epoch 276
Validation prc-auc = 0.166907
Epoch 277
Validation prc-auc = 0.166907
Epoch 278
Validation prc-auc = 0.167078
Epoch 279
Loss = 1.2680e-03, PNorm = 47.7848, GNorm = 0.0148, lr_0 = 6.2739e-04
Validation prc-auc = 0.167078
Epoch 280
Validation prc-auc = 0.166907
Epoch 281
Validation prc-auc = 0.167078
Epoch 282
Validation prc-auc = 0.167503
Epoch 283
Validation prc-auc = 0.167316
Epoch 284
Loss = 6.8477e-03, PNorm = 47.7849, GNorm = 0.0240, lr_0 = 6.2203e-04
Validation prc-auc = 0.167581
Epoch 285
Validation prc-auc = 0.167705
Epoch 286
Validation prc-auc = 0.167886
Epoch 287
Validation prc-auc = 0.167621
Epoch 288
Validation prc-auc = 0.167570
Epoch 289
Loss = 7.2115e-04, PNorm = 47.7852, GNorm = 0.4758, lr_0 = 6.1671e-04
Validation prc-auc = 0.167203
Epoch 290
Validation prc-auc = 0.166800
Epoch 291
Validation prc-auc = 0.166403
Epoch 292
Validation prc-auc = 0.166497
Epoch 293
Validation prc-auc = 0.166497
Epoch 294
Loss = 7.9884e-05, PNorm = 47.7853, GNorm = 0.0029, lr_0 = 6.1144e-04
Validation prc-auc = 0.166497
Epoch 295
Validation prc-auc = 0.166497
Epoch 296
Validation prc-auc = 0.166281
Epoch 297
Validation prc-auc = 0.166497
Epoch 298
Validation prc-auc = 0.166540
Epoch 299
Loss = 2.3767e-04, PNorm = 47.7854, GNorm = 0.1562, lr_0 = 6.0621e-04
Validation prc-auc = 0.166971
Model 0 best validation prc-auc = 0.487854 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.425017
Ensemble test prc-auc = 0.425017
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1700, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 3,405,101
Moving model to cuda
Epoch 0
Warning: Found a task with predictions all 0s or all 1s
Validation prc-auc = nan
Epoch 1
Validation prc-auc = 0.395696
Epoch 2
Validation prc-auc = 0.343574
Epoch 3
Validation prc-auc = 0.429926
Epoch 4
Loss = 5.9508e+01, PNorm = 47.0546, GNorm = 1732.6070, lr_0 = 6.5000e-04
Validation prc-auc = 0.448854
Epoch 5
Validation prc-auc = 0.434754
Epoch 6
Validation prc-auc = 0.363915
Epoch 7
Validation prc-auc = 0.418093
Epoch 8
Validation prc-auc = 0.226245
Epoch 9
Loss = 6.9506e+00, PNorm = 47.1471, GNorm = 635.4949, lr_0 = 9.9743e-04
Validation prc-auc = 0.381658
Epoch 10
Validation prc-auc = 0.223511
Epoch 11
Validation prc-auc = 0.377542
Epoch 12
Validation prc-auc = 0.406153
Epoch 13
Validation prc-auc = 0.434015
Epoch 14
Loss = 8.9139e+00, PNorm = 47.2406, GNorm = 322.7145, lr_0 = 9.8890e-04
Validation prc-auc = 0.393312
Epoch 15
Validation prc-auc = 0.357927
Epoch 16
Validation prc-auc = 0.289012
Epoch 17
Validation prc-auc = 0.185872
Epoch 18
Validation prc-auc = 0.140707
Epoch 19
Loss = 6.5174e+00, PNorm = 47.3038, GNorm = 381.5759, lr_0 = 9.8045e-04
Validation prc-auc = 0.319740
Epoch 20
Validation prc-auc = 0.372829
Epoch 21
Validation prc-auc = 0.346340
Epoch 22
Validation prc-auc = 0.401469
Epoch 23
Validation prc-auc = 0.334375
Epoch 24
Loss = 4.4023e-01, PNorm = 47.3426, GNorm = 194.9498, lr_0 = 9.7207e-04
Validation prc-auc = 0.230263
Epoch 25
Validation prc-auc = 0.262583
Epoch 26
Validation prc-auc = 0.229319
Epoch 27
Validation prc-auc = 0.268463
Epoch 28
Validation prc-auc = 0.214105
Epoch 29
Loss = 1.5990e+00, PNorm = 47.3691, GNorm = 391.3128, lr_0 = 9.6376e-04
Validation prc-auc = 0.269506
Epoch 30
Validation prc-auc = 0.308686
Epoch 31
Validation prc-auc = 0.368064
Epoch 32
Validation prc-auc = 0.371808
Epoch 33
Validation prc-auc = 0.342663
Epoch 34
Loss = 3.2646e+00, PNorm = 47.3889, GNorm = 406.7476, lr_0 = 9.5552e-04
Validation prc-auc = 0.416915
Epoch 35
Validation prc-auc = 0.414612
Epoch 36
Validation prc-auc = 0.349572
Epoch 37
Validation prc-auc = 0.177778
Epoch 38
Validation prc-auc = 0.123428
Epoch 39
Loss = 1.8378e+00, PNorm = 47.4120, GNorm = 106.2443, lr_0 = 9.4735e-04
Validation prc-auc = 0.140029
Epoch 40
Validation prc-auc = 0.096921
Epoch 41
Validation prc-auc = 0.134113
Epoch 42
Validation prc-auc = 0.285713
Epoch 43
Validation prc-auc = 0.287960
Epoch 44
Loss = 3.8349e-01, PNorm = 47.4294, GNorm = 92.9663, lr_0 = 9.3925e-04
Validation prc-auc = 0.285287
Epoch 45
Validation prc-auc = 0.303007
Epoch 46
Validation prc-auc = 0.320227
Epoch 47
Validation prc-auc = 0.357164
Epoch 48
Validation prc-auc = 0.334642
Epoch 49
Loss = 2.5815e+00, PNorm = 47.4464, GNorm = 101.4630, lr_0 = 9.3122e-04
Validation prc-auc = 0.276469
Epoch 50
Validation prc-auc = 0.189766
Epoch 51
Validation prc-auc = 0.189233
Epoch 52
Validation prc-auc = 0.206668
Epoch 53
Validation prc-auc = 0.218215
Epoch 54
Loss = 8.4536e-01, PNorm = 47.4622, GNorm = 85.2826, lr_0 = 9.2326e-04
Validation prc-auc = 0.386738
Epoch 55
Validation prc-auc = 0.339588
Epoch 56
Validation prc-auc = 0.181810
Epoch 57
Validation prc-auc = 0.255581
Epoch 58
Validation prc-auc = 0.224212
Epoch 59
Loss = 4.4619e+00, PNorm = 47.4788, GNorm = 564.9006, lr_0 = 9.1537e-04
Validation prc-auc = 0.239462
Epoch 60
Validation prc-auc = 0.200203
Epoch 61
Validation prc-auc = 0.330848
Epoch 62
Validation prc-auc = 0.191446
Epoch 63
Validation prc-auc = 0.227293
Epoch 64
Loss = 4.4301e-01, PNorm = 47.4927, GNorm = 198.0551, lr_0 = 9.0754e-04
Validation prc-auc = 0.334419
Epoch 65
Validation prc-auc = 0.341444
Epoch 66
Validation prc-auc = 0.313299
Epoch 67
Validation prc-auc = 0.167307
Epoch 68
Validation prc-auc = 0.302704
Epoch 69
Loss = 3.6859e-01, PNorm = 47.5078, GNorm = 190.6620, lr_0 = 8.9978e-04
Validation prc-auc = 0.343081
Epoch 70
Validation prc-auc = 0.307948
Epoch 71
Validation prc-auc = 0.125482
Epoch 72
Validation prc-auc = 0.316568
Epoch 73
Validation prc-auc = 0.288261
Epoch 74
Loss = 4.4520e+00, PNorm = 47.5239, GNorm = 288.4563, lr_0 = 8.9209e-04
Validation prc-auc = 0.285034
Epoch 75
Validation prc-auc = 0.179056
Epoch 76
Validation prc-auc = 0.320265
Epoch 77
Validation prc-auc = 0.307274
Epoch 78
Validation prc-auc = 0.311530
Epoch 79
Loss = 1.1891e+00, PNorm = 47.5415, GNorm = 134.5042, lr_0 = 8.8447e-04
Validation prc-auc = 0.134428
Epoch 80
Validation prc-auc = 0.161900
Epoch 81
Validation prc-auc = 0.244073
Epoch 82
Validation prc-auc = 0.221102
Epoch 83
Validation prc-auc = 0.114666
Epoch 84
Loss = 2.0523e+00, PNorm = 47.5571, GNorm = 192.7976, lr_0 = 8.7691e-04
Validation prc-auc = 0.129534
Epoch 85
Validation prc-auc = 0.201214
Epoch 86
Validation prc-auc = 0.278713
Epoch 87
Validation prc-auc = 0.355977
Epoch 88
Validation prc-auc = 0.337282
Epoch 89
Loss = 2.5947e-01, PNorm = 47.5711, GNorm = 0.0006, lr_0 = 8.6941e-04
Validation prc-auc = 0.353579
Epoch 90
Validation prc-auc = 0.369501
Epoch 91
Validation prc-auc = 0.364593
Epoch 92
Validation prc-auc = 0.337516
Epoch 93
Validation prc-auc = 0.336030
Epoch 94
Loss = 5.9409e-02, PNorm = 47.5811, GNorm = 41.7130, lr_0 = 8.6198e-04
Validation prc-auc = 0.340553
Epoch 95
Validation prc-auc = 0.298724
Epoch 96
Validation prc-auc = 0.275934
Epoch 97
Validation prc-auc = 0.271233
Epoch 98
Validation prc-auc = 0.259616
Epoch 99
Loss = 7.0907e-03, PNorm = 47.5881, GNorm = 0.0016, lr_0 = 8.5461e-04
Validation prc-auc = 0.255626
Epoch 100
Validation prc-auc = 0.255192
Epoch 101
Validation prc-auc = 0.259835
Epoch 102
Validation prc-auc = 0.211196
Epoch 103
Validation prc-auc = 0.133629
Epoch 104
Loss = 1.3351e+00, PNorm = 47.5943, GNorm = 303.5552, lr_0 = 8.4730e-04
Validation prc-auc = 0.155746
Epoch 105
Validation prc-auc = 0.266075
Epoch 106
Validation prc-auc = 0.300204
Epoch 107
Validation prc-auc = 0.323044
Epoch 108
Validation prc-auc = 0.119340
Epoch 109
Loss = 1.7046e+00, PNorm = 47.6025, GNorm = 146.9696, lr_0 = 8.4006e-04
Validation prc-auc = 0.114279
Epoch 110
Validation prc-auc = 0.183374
Epoch 111
Validation prc-auc = 0.181022
Epoch 112
Validation prc-auc = 0.104223
Epoch 113
Validation prc-auc = 0.096925
Epoch 114
Loss = 1.9900e+00, PNorm = 47.6117, GNorm = 19.0098, lr_0 = 8.3288e-04
Validation prc-auc = 0.282182
Epoch 115
Validation prc-auc = 0.385810
Epoch 116
Validation prc-auc = 0.363052
Epoch 117
Validation prc-auc = 0.312756
Epoch 118
Validation prc-auc = 0.272132
Epoch 119
Loss = 1.8302e+00, PNorm = 47.6289, GNorm = 0.0165, lr_0 = 8.2576e-04
Validation prc-auc = 0.121504
Epoch 120
Validation prc-auc = 0.089151
Epoch 121
Validation prc-auc = 0.207426
Epoch 122
Validation prc-auc = 0.131398
Epoch 123
Validation prc-auc = 0.152780
Epoch 124
Loss = 1.9682e-01, PNorm = 47.6455, GNorm = 69.6375, lr_0 = 8.1870e-04
Validation prc-auc = 0.268134
Epoch 125
Validation prc-auc = 0.290774
Epoch 126
Validation prc-auc = 0.272927
Epoch 127
Validation prc-auc = 0.191867
Epoch 128
Validation prc-auc = 0.228302
Epoch 129
Loss = 4.8449e-02, PNorm = 47.6608, GNorm = 10.7257, lr_0 = 8.1170e-04
Validation prc-auc = 0.287382
Epoch 130
Validation prc-auc = 0.301190
Epoch 131
Validation prc-auc = 0.163591
Epoch 132
Validation prc-auc = 0.183868
Epoch 133
Validation prc-auc = 0.181953
Epoch 134
Loss = 6.0781e-02, PNorm = 47.6778, GNorm = 1.0568, lr_0 = 8.0476e-04
Validation prc-auc = 0.234607
Epoch 135
Validation prc-auc = 0.194780
Epoch 136
Validation prc-auc = 0.131016
Epoch 137
Validation prc-auc = 0.123696
Epoch 138
Validation prc-auc = 0.135000
Epoch 139
Loss = 4.0933e-03, PNorm = 47.6898, GNorm = 0.1682, lr_0 = 7.9788e-04
Validation prc-auc = 0.149803
Epoch 140
Validation prc-auc = 0.120209
Epoch 141
Validation prc-auc = 0.110666
Epoch 142
Validation prc-auc = 0.146948
Epoch 143
Validation prc-auc = 0.246950
Epoch 144
Loss = 7.4174e-02, PNorm = 47.6974, GNorm = 58.2295, lr_0 = 7.9106e-04
Validation prc-auc = 0.276967
Epoch 145
Validation prc-auc = 0.209191
Epoch 146
Validation prc-auc = 0.156548
Epoch 147
Validation prc-auc = 0.204166
Epoch 148
Validation prc-auc = 0.292726
Epoch 149
Loss = 4.5953e-01, PNorm = 47.7054, GNorm = 115.3968, lr_0 = 7.8430e-04
Validation prc-auc = 0.285960
Epoch 150
Validation prc-auc = 0.285332
Epoch 151
Validation prc-auc = 0.285650
Epoch 152
Validation prc-auc = 0.282251
Epoch 153
Validation prc-auc = 0.278557
Epoch 154
Loss = 2.0389e-02, PNorm = 47.7115, GNorm = 6.0114, lr_0 = 7.7759e-04
Validation prc-auc = 0.285854
Epoch 155
Validation prc-auc = 0.291660
Epoch 156
Validation prc-auc = 0.291778
Epoch 157
Validation prc-auc = 0.298624
Epoch 158
Validation prc-auc = 0.331054
Epoch 159
Loss = 8.9323e-01, PNorm = 47.7150, GNorm = 0.3390, lr_0 = 7.7095e-04
Validation prc-auc = 0.253489
Epoch 160
Validation prc-auc = 0.205598
Epoch 161
Validation prc-auc = 0.193802
Epoch 162
Validation prc-auc = 0.189744
Epoch 163
Validation prc-auc = 0.190348
Epoch 164
Loss = 8.4728e-05, PNorm = 47.7182, GNorm = 0.0487, lr_0 = 7.6436e-04
Validation prc-auc = 0.189397
Epoch 165
Validation prc-auc = 0.190717
Epoch 166
Validation prc-auc = 0.167033
Epoch 167
Validation prc-auc = 0.118613
Epoch 168
Validation prc-auc = 0.120786
Epoch 169
Loss = 1.8000e-04, PNorm = 47.7200, GNorm = 0.0096, lr_0 = 7.5782e-04
Validation prc-auc = 0.163462
Epoch 170
Validation prc-auc = 0.171082
Epoch 171
Validation prc-auc = 0.165447
Epoch 172
Validation prc-auc = 0.162418
Epoch 173
Validation prc-auc = 0.168386
Epoch 174
Loss = 8.6595e-02, PNorm = 47.7213, GNorm = 0.0004, lr_0 = 7.5134e-04
Validation prc-auc = 0.169404
Epoch 175
Validation prc-auc = 0.172792
Epoch 176
Validation prc-auc = 0.174464
Epoch 177
Validation prc-auc = 0.178587
Epoch 178
Validation prc-auc = 0.179709
Epoch 179
Loss = 1.1524e-02, PNorm = 47.7227, GNorm = 0.0165, lr_0 = 7.4492e-04
Validation prc-auc = 0.179864
Epoch 180
Validation prc-auc = 0.182240
Epoch 181
Validation prc-auc = 0.176987
Epoch 182
Validation prc-auc = 0.171151
Epoch 183
Validation prc-auc = 0.134685
Epoch 184
Loss = 2.4282e-03, PNorm = 47.7246, GNorm = 0.0431, lr_0 = 7.3855e-04
Validation prc-auc = 0.123293
Epoch 185
Validation prc-auc = 0.120351
Epoch 186
Validation prc-auc = 0.123228
Epoch 187
Validation prc-auc = 0.126726
Epoch 188
Validation prc-auc = 0.129198
Epoch 189
Loss = 1.1315e-01, PNorm = 47.7260, GNorm = 83.3379, lr_0 = 7.3224e-04
Validation prc-auc = 0.131040
Epoch 190
Validation prc-auc = 0.130706
Epoch 191
Validation prc-auc = 0.129296
Epoch 192
Validation prc-auc = 0.128649
Epoch 193
Validation prc-auc = 0.132404
Epoch 194
Loss = 1.0033e-03, PNorm = 47.7270, GNorm = 0.7251, lr_0 = 7.2598e-04
Validation prc-auc = 0.133633
Epoch 195
Validation prc-auc = 0.126031
Epoch 196
Validation prc-auc = 0.120521
Epoch 197
Validation prc-auc = 0.134288
Epoch 198
Validation prc-auc = 0.154089
Epoch 199
Loss = 4.5062e-04, PNorm = 47.7294, GNorm = 0.1990, lr_0 = 7.1977e-04
Validation prc-auc = 0.222094
Epoch 200
Validation prc-auc = 0.249083
Epoch 201
Validation prc-auc = 0.218171
Epoch 202
Validation prc-auc = 0.147360
Epoch 203
Validation prc-auc = 0.184638
Epoch 204
Loss = 5.0537e-03, PNorm = 47.7309, GNorm = 2.8638, lr_0 = 7.1362e-04
Validation prc-auc = 0.185548
Epoch 205
Validation prc-auc = 0.184534
Epoch 206
Validation prc-auc = 0.179546
Epoch 207
Validation prc-auc = 0.179037
Epoch 208
Validation prc-auc = 0.178295
Epoch 209
Loss = 3.0119e-04, PNorm = 47.7345, GNorm = 0.0095, lr_0 = 7.0752e-04
Validation prc-auc = 0.175238
Epoch 210
Validation prc-auc = 0.174767
Epoch 211
Validation prc-auc = 0.174006
Epoch 212
Validation prc-auc = 0.173388
Epoch 213
Validation prc-auc = 0.172587
Epoch 214
Loss = 1.5134e-05, PNorm = 47.7367, GNorm = 0.0109, lr_0 = 7.0147e-04
Validation prc-auc = 0.171322
Epoch 215
Validation prc-auc = 0.170415
Epoch 216
Validation prc-auc = 0.169642
Epoch 217
Validation prc-auc = 0.169218
Epoch 218
Validation prc-auc = 0.168185
Epoch 219
Loss = 7.2838e-04, PNorm = 47.7379, GNorm = 0.0622, lr_0 = 6.9548e-04
Validation prc-auc = 0.168212
Epoch 220
Validation prc-auc = 0.166488
Epoch 221
Validation prc-auc = 0.166564
Epoch 222
Validation prc-auc = 0.168058
Epoch 223
Validation prc-auc = 0.168606
Epoch 224
Loss = 6.4228e-03, PNorm = 47.7386, GNorm = 0.0029, lr_0 = 6.8953e-04
Validation prc-auc = 0.168721
Epoch 225
Validation prc-auc = 0.168607
Epoch 226
Validation prc-auc = 0.170524
Epoch 227
Validation prc-auc = 0.170690
Epoch 228
Validation prc-auc = 0.171044
Epoch 229
Loss = 4.9772e-04, PNorm = 47.7387, GNorm = 0.0420, lr_0 = 6.8364e-04
Validation prc-auc = 0.170900
Epoch 230
Validation prc-auc = 0.172900
Epoch 231
Validation prc-auc = 0.173435
Epoch 232
Validation prc-auc = 0.173435
Epoch 233
Validation prc-auc = 0.173622
Epoch 234
Loss = 5.0526e-03, PNorm = 47.7389, GNorm = 0.0940, lr_0 = 6.7779e-04
Validation prc-auc = 0.173254
Epoch 235
Validation prc-auc = 0.172735
Epoch 236
Validation prc-auc = 0.172735
Epoch 237
Validation prc-auc = 0.173902
Epoch 238
Validation prc-auc = 0.173902
Epoch 239
Loss = 1.0068e-03, PNorm = 47.7393, GNorm = 0.0179, lr_0 = 6.7200e-04
Validation prc-auc = 0.173375
Epoch 240
Validation prc-auc = 0.173375
Epoch 241
Validation prc-auc = 0.173002
Epoch 242
Validation prc-auc = 0.173002
Epoch 243
Validation prc-auc = 0.172601
Epoch 244
Loss = 3.0822e-04, PNorm = 47.7395, GNorm = 0.0083, lr_0 = 6.6625e-04
Validation prc-auc = 0.172601
Epoch 245
Validation prc-auc = 0.171624
Epoch 246
Validation prc-auc = 0.171144
Epoch 247
Validation prc-auc = 0.170798
Epoch 248
Validation prc-auc = 0.170798
Epoch 249
Loss = 1.0383e-04, PNorm = 47.7396, GNorm = 0.0740, lr_0 = 6.6056e-04
Validation prc-auc = 0.170359
Epoch 250
Validation prc-auc = 0.170480
Epoch 251
Validation prc-auc = 0.170842
Epoch 252
Validation prc-auc = 0.170000
Epoch 253
Validation prc-auc = 0.170173
Epoch 254
Loss = 1.0578e-04, PNorm = 47.7397, GNorm = 0.0721, lr_0 = 6.5491e-04
Validation prc-auc = 0.169614
Epoch 255
Validation prc-auc = 0.170360
Epoch 256
Validation prc-auc = 0.171561
Epoch 257
Validation prc-auc = 0.171447
Epoch 258
Validation prc-auc = 0.171637
Epoch 259
Loss = 1.2604e-03, PNorm = 47.7396, GNorm = 0.3112, lr_0 = 6.4931e-04
Validation prc-auc = 0.171711
Epoch 260
Validation prc-auc = 0.171382
Epoch 261
Validation prc-auc = 0.171607
Epoch 262
Validation prc-auc = 0.171586
Epoch 263
Validation prc-auc = 0.171518
Epoch 264
Loss = 8.0808e-04, PNorm = 47.7397, GNorm = 0.0293, lr_0 = 6.4376e-04
Validation prc-auc = 0.170413
Epoch 265
Validation prc-auc = 0.171438
Epoch 266
Validation prc-auc = 0.171273
Epoch 267
Validation prc-auc = 0.171438
Epoch 268
Validation prc-auc = 0.171438
Epoch 269
Loss = 6.3605e-04, PNorm = 47.7398, GNorm = 0.0178, lr_0 = 6.3826e-04
Validation prc-auc = 0.171438
Epoch 270
Validation prc-auc = 0.171679
Epoch 271
Validation prc-auc = 0.171679
Epoch 272
Validation prc-auc = 0.172521
Epoch 273
Validation prc-auc = 0.172281
Epoch 274
Loss = 8.4647e-04, PNorm = 47.7400, GNorm = 0.5779, lr_0 = 6.3280e-04
Validation prc-auc = 0.171988
Epoch 275
Validation prc-auc = 0.172169
Epoch 276
Validation prc-auc = 0.172004
Epoch 277
Validation prc-auc = 0.172004
Epoch 278
Validation prc-auc = 0.171409
Epoch 279
Loss = 1.6265e-02, PNorm = 47.7401, GNorm = 0.2550, lr_0 = 6.2739e-04
Validation prc-auc = 0.172004
Epoch 280
Validation prc-auc = 0.172169
Epoch 281
Validation prc-auc = 0.172768
Epoch 282
Validation prc-auc = 0.173189
Epoch 283
Validation prc-auc = 0.173353
Epoch 284
Loss = 2.4620e-03, PNorm = 47.7401, GNorm = 1.5625, lr_0 = 6.2203e-04
Validation prc-auc = 0.173353
Epoch 285
Validation prc-auc = 0.173353
Epoch 286
Validation prc-auc = 0.172608
Epoch 287
Validation prc-auc = 0.171775
Epoch 288
Validation prc-auc = 0.171611
Epoch 289
Loss = 6.0469e-04, PNorm = 47.7404, GNorm = 0.0063, lr_0 = 6.1671e-04
Validation prc-auc = 0.171424
Epoch 290
Validation prc-auc = 0.170828
Epoch 291
Validation prc-auc = 0.170828
Epoch 292
Validation prc-auc = 0.170129
Epoch 293
Validation prc-auc = 0.170306
Epoch 294
Loss = 9.8984e-05, PNorm = 47.7406, GNorm = 0.0022, lr_0 = 6.1144e-04
Validation prc-auc = 0.170306
Epoch 295
Validation prc-auc = 0.169061
Epoch 296
Validation prc-auc = 0.169594
Epoch 297
Validation prc-auc = 0.170306
Epoch 298
Validation prc-auc = 0.170828
Epoch 299
Loss = 2.8232e-04, PNorm = 47.7405, GNorm = 0.1878, lr_0 = 6.0621e-04
Validation prc-auc = 0.171611
Model 0 best validation prc-auc = 0.448854 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.562500
Ensemble test prc-auc = 0.562500
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1700, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 3,405,101
Moving model to cuda
Epoch 0
Warning: Found a task with predictions all 0s or all 1s
Validation prc-auc = nan
Epoch 1
Validation prc-auc = 0.453376
Epoch 2
Validation prc-auc = 0.448217
Epoch 3
Validation prc-auc = 0.478588
Epoch 4
Loss = 8.3752e+01, PNorm = 47.0581, GNorm = 2271.8936, lr_0 = 6.5000e-04
Validation prc-auc = 0.517191
Epoch 5
Validation prc-auc = 0.440153
Epoch 6
Validation prc-auc = 0.528434
Epoch 7
Validation prc-auc = 0.471616
Epoch 8
Validation prc-auc = 0.504263
Epoch 9
Loss = 4.0208e+01, PNorm = 47.1618, GNorm = 1140.8468, lr_0 = 9.9743e-04
Validation prc-auc = 0.427464
Epoch 10
Validation prc-auc = 0.286388
Epoch 11
Validation prc-auc = 0.422542
Epoch 12
Validation prc-auc = 0.478110
Epoch 13
Validation prc-auc = 0.472636
Epoch 14
Loss = 1.1377e+01, PNorm = 47.2768, GNorm = 150.8109, lr_0 = 9.8890e-04
Validation prc-auc = 0.259175
Epoch 15
Validation prc-auc = 0.256817
Epoch 16
Validation prc-auc = 0.328431
Epoch 17
Validation prc-auc = 0.308472
Epoch 18
Validation prc-auc = 0.357303
Epoch 19
Loss = 3.1769e+00, PNorm = 47.3521, GNorm = 323.1929, lr_0 = 9.8045e-04
Validation prc-auc = 0.263322
Epoch 20
Validation prc-auc = 0.289706
Epoch 21
Validation prc-auc = 0.330627
Epoch 22
Validation prc-auc = 0.240396
Epoch 23
Validation prc-auc = 0.141513
Epoch 24
Loss = 1.7600e+00, PNorm = 47.3991, GNorm = 240.5641, lr_0 = 9.7207e-04
Validation prc-auc = 0.157055
Epoch 25
Validation prc-auc = 0.186666
Epoch 26
Validation prc-auc = 0.207387
Epoch 27
Validation prc-auc = 0.152810
Epoch 28
Validation prc-auc = 0.261541
Epoch 29
Loss = 1.3868e-01, PNorm = 47.4255, GNorm = 86.1935, lr_0 = 9.6376e-04
Validation prc-auc = 0.236647
Epoch 30
Validation prc-auc = 0.193842
Epoch 31
Validation prc-auc = 0.130461
Epoch 32
Validation prc-auc = 0.124077
Epoch 33
Validation prc-auc = 0.118886
Epoch 34
Loss = 5.6923e-02, PNorm = 47.4405, GNorm = 4.3355, lr_0 = 9.5552e-04
Validation prc-auc = 0.112780
Epoch 35
Validation prc-auc = 0.108575
Epoch 36
Validation prc-auc = 0.109170
Epoch 37
Validation prc-auc = 0.110861
Epoch 38
Validation prc-auc = 0.114410
Epoch 39
Loss = 4.1350e-01, PNorm = 47.4487, GNorm = 33.4453, lr_0 = 9.4735e-04
Validation prc-auc = 0.102879
Epoch 40
Validation prc-auc = 0.091301
Epoch 41
Validation prc-auc = 0.168769
Epoch 42
Validation prc-auc = 0.287909
Epoch 43
Validation prc-auc = 0.306209
Epoch 44
Loss = 6.0543e-01, PNorm = 47.4557, GNorm = 62.9363, lr_0 = 9.3925e-04
Validation prc-auc = 0.233303
Epoch 45
Validation prc-auc = 0.232881
Epoch 46
Validation prc-auc = 0.121934
Epoch 47
Validation prc-auc = 0.104949
Epoch 48
Validation prc-auc = 0.099214
Epoch 49
Loss = 2.9490e-02, PNorm = 47.4644, GNorm = 4.8975, lr_0 = 9.3122e-04
Validation prc-auc = 0.102540
Epoch 50
Validation prc-auc = 0.138359
Epoch 51
Validation prc-auc = 0.224972
Epoch 52
Validation prc-auc = 0.257136
Epoch 53
Validation prc-auc = 0.295904
Epoch 54
Loss = 1.0277e+00, PNorm = 47.4711, GNorm = 0.5023, lr_0 = 9.2326e-04
Validation prc-auc = 0.310175
Epoch 55
Validation prc-auc = 0.302006
Epoch 56
Validation prc-auc = 0.317178
Epoch 57
Validation prc-auc = 0.264305
Epoch 58
Validation prc-auc = 0.250153
Epoch 59
Loss = 1.4335e-01, PNorm = 47.4763, GNorm = 0.3937, lr_0 = 9.1537e-04
Validation prc-auc = 0.174344
Epoch 60
Validation prc-auc = 0.118305
Epoch 61
Validation prc-auc = 0.112311
Epoch 62
Validation prc-auc = 0.111796
Epoch 63
Validation prc-auc = 0.109488
Epoch 64
Loss = 3.1122e-03, PNorm = 47.4796, GNorm = 1.5787, lr_0 = 9.0754e-04
Validation prc-auc = 0.108400
Epoch 65
Validation prc-auc = 0.105443
Epoch 66
Validation prc-auc = 0.146773
Epoch 67
Validation prc-auc = 0.200181
Epoch 68
Validation prc-auc = 0.212515
Epoch 69
Loss = 2.5159e-01, PNorm = 47.4834, GNorm = 116.1996, lr_0 = 8.9978e-04
Validation prc-auc = 0.253656
Epoch 70
Validation prc-auc = 0.294660
Epoch 71
Validation prc-auc = 0.285443
Epoch 72
Validation prc-auc = 0.269806
Epoch 73
Validation prc-auc = 0.162867
Epoch 74
Loss = 6.4537e-01, PNorm = 47.4870, GNorm = 138.3201, lr_0 = 8.9209e-04
Validation prc-auc = 0.162160
Epoch 75
Validation prc-auc = 0.287368
Epoch 76
Validation prc-auc = 0.288882
Epoch 77
Validation prc-auc = 0.303846
Epoch 78
Validation prc-auc = 0.316240
Epoch 79
Loss = 1.0332e-01, PNorm = 47.4913, GNorm = 8.8259, lr_0 = 8.8447e-04
Validation prc-auc = 0.322050
Epoch 80
Validation prc-auc = 0.324251
Epoch 81
Validation prc-auc = 0.321477
Epoch 82
Validation prc-auc = 0.288377
Epoch 83
Validation prc-auc = 0.147438
Epoch 84
Loss = 1.1776e-01, PNorm = 47.4946, GNorm = 133.5346, lr_0 = 8.7691e-04
Validation prc-auc = 0.118203
Epoch 85
Validation prc-auc = 0.251020
Epoch 86
Validation prc-auc = 0.286054
Epoch 87
Validation prc-auc = 0.282196
Epoch 88
Validation prc-auc = 0.251085
Epoch 89
Loss = 2.8281e-01, PNorm = 47.4980, GNorm = 18.8245, lr_0 = 8.6941e-04
Validation prc-auc = 0.319825
Epoch 90
Validation prc-auc = 0.262208
Epoch 91
Validation prc-auc = 0.240178
Epoch 92
Validation prc-auc = 0.231988
Epoch 93
Validation prc-auc = 0.216450
Epoch 94
Loss = 7.9136e-01, PNorm = 47.5029, GNorm = 80.2243, lr_0 = 8.6198e-04
Validation prc-auc = 0.172710
Epoch 95
Validation prc-auc = 0.143642
Epoch 96
Validation prc-auc = 0.215889
Epoch 97
Validation prc-auc = 0.265039
Epoch 98
Validation prc-auc = 0.232471
Epoch 99
Loss = 3.9922e-02, PNorm = 47.5076, GNorm = 70.8135, lr_0 = 8.5461e-04
Validation prc-auc = 0.245136
Epoch 100
Validation prc-auc = 0.214154
Epoch 101
Validation prc-auc = 0.214574
Epoch 102
Validation prc-auc = 0.267338
Epoch 103
Validation prc-auc = 0.324379
Epoch 104
Loss = 2.5642e+00, PNorm = 47.5119, GNorm = 302.9502, lr_0 = 8.4730e-04
Validation prc-auc = 0.208647
Epoch 105
Validation prc-auc = 0.099565
Epoch 106
Validation prc-auc = 0.287787
Epoch 107
Validation prc-auc = 0.320730
Epoch 108
Validation prc-auc = 0.231713
Epoch 109
Loss = 1.0517e+00, PNorm = 47.5205, GNorm = 131.3611, lr_0 = 8.4006e-04
Validation prc-auc = 0.229611
Epoch 110
Validation prc-auc = 0.213990
Epoch 111
Validation prc-auc = 0.211451
Epoch 112
Validation prc-auc = 0.201810
Epoch 113
Validation prc-auc = 0.157329
Epoch 114
Loss = 1.4196e-01, PNorm = 47.5340, GNorm = 5.1951, lr_0 = 8.3288e-04
Validation prc-auc = 0.168640
Epoch 115
Validation prc-auc = 0.165461
Epoch 116
Validation prc-auc = 0.194055
Epoch 117
Validation prc-auc = 0.195491
Epoch 118
Validation prc-auc = 0.162937
Epoch 119
Loss = 2.3413e-01, PNorm = 47.5443, GNorm = 13.3085, lr_0 = 8.2576e-04
Validation prc-auc = 0.165845
Epoch 120
Validation prc-auc = 0.173856
Epoch 121
Validation prc-auc = 0.147424
Epoch 122
Validation prc-auc = 0.158041
Epoch 123
Validation prc-auc = 0.201754
Epoch 124
Loss = 2.1648e-02, PNorm = 47.5526, GNorm = 0.1617, lr_0 = 8.1870e-04
Validation prc-auc = 0.260902
Epoch 125
Validation prc-auc = 0.334362
Epoch 126
Validation prc-auc = 0.345611
Epoch 127
Validation prc-auc = 0.341788
Epoch 128
Validation prc-auc = 0.317478
Epoch 129
Loss = 2.0302e-01, PNorm = 47.5606, GNorm = 96.0849, lr_0 = 8.1170e-04
Validation prc-auc = 0.278260
Epoch 130
Validation prc-auc = 0.247435
Epoch 131
Validation prc-auc = 0.222751
Epoch 132
Validation prc-auc = 0.190726
Epoch 133
Validation prc-auc = 0.202598
Epoch 134
Loss = 2.7342e-04, PNorm = 47.5672, GNorm = 0.0358, lr_0 = 8.0476e-04
Validation prc-auc = 0.259386
Epoch 135
Validation prc-auc = 0.182072
Epoch 136
Validation prc-auc = 0.219421
Epoch 137
Validation prc-auc = 0.229265
Epoch 138
Validation prc-auc = 0.223559
Epoch 139
Loss = 1.4597e-01, PNorm = 47.5740, GNorm = 51.2001, lr_0 = 7.9788e-04
Validation prc-auc = 0.186731
Epoch 140
Validation prc-auc = 0.220521
Epoch 141
Validation prc-auc = 0.250702
Epoch 142
Validation prc-auc = 0.247555
Epoch 143
Validation prc-auc = 0.245329
Epoch 144
Loss = 5.8435e-04, PNorm = 47.5804, GNorm = 0.6007, lr_0 = 7.9106e-04
Validation prc-auc = 0.246424
Epoch 145
Validation prc-auc = 0.253274
Epoch 146
Validation prc-auc = 0.278172
Epoch 147
Validation prc-auc = 0.297948
Epoch 148
Validation prc-auc = 0.291155
Epoch 149
Loss = 4.0192e-01, PNorm = 47.5868, GNorm = 121.3039, lr_0 = 7.8430e-04
Validation prc-auc = 0.241590
Epoch 150
Validation prc-auc = 0.112424
Epoch 151
Validation prc-auc = 0.196537
Epoch 152
Validation prc-auc = 0.321892
Epoch 153
Validation prc-auc = 0.355990
Epoch 154
Loss = 2.1059e-01, PNorm = 47.5933, GNorm = 30.4143, lr_0 = 7.7759e-04
Validation prc-auc = 0.344841
Epoch 155
Validation prc-auc = 0.374699
Epoch 156
Validation prc-auc = 0.384264
Epoch 157
Validation prc-auc = 0.385209
Epoch 158
Validation prc-auc = 0.386611
Epoch 159
Loss = 1.2666e-01, PNorm = 47.6022, GNorm = 17.9101, lr_0 = 7.7095e-04
Validation prc-auc = 0.385590
Epoch 160
Validation prc-auc = 0.373258
Epoch 161
Validation prc-auc = 0.369225
Epoch 162
Validation prc-auc = 0.365739
Epoch 163
Validation prc-auc = 0.364741
Epoch 164
Loss = 9.1737e-01, PNorm = 47.6096, GNorm = 74.7391, lr_0 = 7.6436e-04
Validation prc-auc = 0.245481
Epoch 165
Validation prc-auc = 0.180006
Epoch 166
Validation prc-auc = 0.123873
Epoch 167
Validation prc-auc = 0.110082
Epoch 168
Validation prc-auc = 0.140658
Epoch 169
Loss = 2.2476e-01, PNorm = 47.6161, GNorm = 28.0929, lr_0 = 7.5782e-04
Validation prc-auc = 0.209665
Epoch 170
Validation prc-auc = 0.186538
Epoch 171
Validation prc-auc = 0.197654
Epoch 172
Validation prc-auc = 0.166409
Epoch 173
Validation prc-auc = 0.169372
Epoch 174
Loss = 9.8067e-02, PNorm = 47.6233, GNorm = 77.3399, lr_0 = 7.5134e-04
Validation prc-auc = 0.177670
Epoch 175
Validation prc-auc = 0.188934
Epoch 176
Validation prc-auc = 0.211789
Epoch 177
Validation prc-auc = 0.210654
Epoch 178
Validation prc-auc = 0.234210
Epoch 179
Loss = 1.9156e-01, PNorm = 47.6283, GNorm = 32.5901, lr_0 = 7.4492e-04
Validation prc-auc = 0.193354
Epoch 180
Validation prc-auc = 0.161917
Epoch 181
Validation prc-auc = 0.178764
Epoch 182
Validation prc-auc = 0.229136
Epoch 183
Validation prc-auc = 0.183178
Epoch 184
Loss = 1.0293e-03, PNorm = 47.6316, GNorm = 0.0233, lr_0 = 7.3855e-04
Validation prc-auc = 0.145918
Epoch 185
Validation prc-auc = 0.122488
Epoch 186
Validation prc-auc = 0.115109
Epoch 187
Validation prc-auc = 0.114381
Epoch 188
Validation prc-auc = 0.115561
Epoch 189
Loss = 3.3650e-03, PNorm = 47.6344, GNorm = 0.4681, lr_0 = 7.3224e-04
Validation prc-auc = 0.116880
Epoch 190
Validation prc-auc = 0.123813
Epoch 191
Validation prc-auc = 0.171708
Epoch 192
Validation prc-auc = 0.148911
Epoch 193
Validation prc-auc = 0.156230
Epoch 194
Loss = 2.9705e-02, PNorm = 47.6372, GNorm = 4.3249, lr_0 = 7.2598e-04
Validation prc-auc = 0.157687
Epoch 195
Validation prc-auc = 0.200061
Epoch 196
Validation prc-auc = 0.280481
Epoch 197
Validation prc-auc = 0.303689
Epoch 198
Validation prc-auc = 0.336714
Epoch 199
Loss = 4.4499e-03, PNorm = 47.6392, GNorm = 0.0062, lr_0 = 7.1977e-04
Validation prc-auc = 0.361691
Epoch 200
Validation prc-auc = 0.361477
Epoch 201
Validation prc-auc = 0.336427
Epoch 202
Validation prc-auc = 0.211139
Epoch 203
Validation prc-auc = 0.150596
Epoch 204
Loss = 8.4868e-03, PNorm = 47.6408, GNorm = 2.4380, lr_0 = 7.1362e-04
Validation prc-auc = 0.139495
Epoch 205
Validation prc-auc = 0.135377
Epoch 206
Validation prc-auc = 0.132685
Epoch 207
Validation prc-auc = 0.139491
Epoch 208
Validation prc-auc = 0.150921
Epoch 209
Loss = 3.3001e-03, PNorm = 47.6423, GNorm = 4.2933, lr_0 = 7.0752e-04
Validation prc-auc = 0.207550
Epoch 210
Validation prc-auc = 0.221900
Epoch 211
Validation prc-auc = 0.233128
Epoch 212
Validation prc-auc = 0.278393
Epoch 213
Validation prc-auc = 0.277076
Epoch 214
Loss = 2.0850e-04, PNorm = 47.6437, GNorm = 0.1290, lr_0 = 7.0147e-04
Validation prc-auc = 0.261043
Epoch 215
Validation prc-auc = 0.263345
Epoch 216
Validation prc-auc = 0.198256
Epoch 217
Validation prc-auc = 0.162967
Epoch 218
Validation prc-auc = 0.140240
Epoch 219
Loss = 3.9311e-02, PNorm = 47.6453, GNorm = 0.4653, lr_0 = 6.9548e-04
Validation prc-auc = 0.162284
Epoch 220
Validation prc-auc = 0.173855
Epoch 221
Validation prc-auc = 0.190721
Epoch 222
Validation prc-auc = 0.196889
Epoch 223
Validation prc-auc = 0.200761
Epoch 224
Loss = 2.4544e-04, PNorm = 47.6461, GNorm = 0.1410, lr_0 = 6.8953e-04
Validation prc-auc = 0.238980
Epoch 225
Validation prc-auc = 0.237785
Epoch 226
Validation prc-auc = 0.238358
Epoch 227
Validation prc-auc = 0.238436
Epoch 228
Validation prc-auc = 0.239103
Epoch 229
Loss = 3.5150e-04, PNorm = 47.6472, GNorm = 0.1817, lr_0 = 6.8364e-04
Validation prc-auc = 0.239500
Epoch 230
Validation prc-auc = 0.239688
Epoch 231
Validation prc-auc = 0.241519
Epoch 232
Validation prc-auc = 0.241999
Epoch 233
Validation prc-auc = 0.242592
Epoch 234
Loss = 1.6261e-03, PNorm = 47.6480, GNorm = 0.0088, lr_0 = 6.7779e-04
Validation prc-auc = 0.243144
Epoch 235
Validation prc-auc = 0.243144
Epoch 236
Validation prc-auc = 0.243144
Epoch 237
Validation prc-auc = 0.242078
Epoch 238
Validation prc-auc = 0.240080
Epoch 239
Loss = 2.2028e-03, PNorm = 47.6487, GNorm = 1.1427, lr_0 = 6.7200e-04
Validation prc-auc = 0.198586
Epoch 240
Validation prc-auc = 0.197803
Epoch 241
Validation prc-auc = 0.191749
Epoch 242
Validation prc-auc = 0.180693
Epoch 243
Validation prc-auc = 0.178058
Epoch 244
Loss = 6.2006e-04, PNorm = 47.6494, GNorm = 0.3537, lr_0 = 6.6625e-04
Validation prc-auc = 0.176164
Epoch 245
Validation prc-auc = 0.176201
Epoch 246
Validation prc-auc = 0.176898
Epoch 247
Validation prc-auc = 0.171754
Epoch 248
Validation prc-auc = 0.174453
Epoch 249
Loss = 7.4858e-04, PNorm = 47.6499, GNorm = 0.0506, lr_0 = 6.6056e-04
Validation prc-auc = 0.172786
Epoch 250
Validation prc-auc = 0.171618
Epoch 251
Validation prc-auc = 0.171338
Epoch 252
Validation prc-auc = 0.171338
Epoch 253
Validation prc-auc = 0.171167
Epoch 254
Loss = 5.5361e-04, PNorm = 47.6504, GNorm = 0.0369, lr_0 = 6.5491e-04
Validation prc-auc = 0.169056
Epoch 255
Validation prc-auc = 0.169793
Epoch 256
Validation prc-auc = 0.169964
Epoch 257
Validation prc-auc = 0.169964
Epoch 258
Validation prc-auc = 0.170188
Epoch 259
Loss = 1.0721e-03, PNorm = 47.6508, GNorm = 0.0090, lr_0 = 6.4931e-04
Validation prc-auc = 0.170188
Epoch 260
Validation prc-auc = 0.168870
Epoch 261
Validation prc-auc = 0.168647
Epoch 262
Validation prc-auc = 0.167910
Epoch 263
Validation prc-auc = 0.167773
Epoch 264
Loss = 4.5886e-04, PNorm = 47.6512, GNorm = 0.2500, lr_0 = 6.4376e-04
Validation prc-auc = 0.167773
Epoch 265
Validation prc-auc = 0.167593
Epoch 266
Validation prc-auc = 0.167593
Epoch 267
Validation prc-auc = 0.167773
Epoch 268
Validation prc-auc = 0.168134
Epoch 269
Loss = 7.3006e-04, PNorm = 47.6516, GNorm = 0.4081, lr_0 = 6.3826e-04
Validation prc-auc = 0.168235
Epoch 270
Validation prc-auc = 0.169042
Epoch 271
Validation prc-auc = 0.169042
Epoch 272
Validation prc-auc = 0.168406
Epoch 273
Validation prc-auc = 0.168134
Epoch 274
Loss = 8.0110e-04, PNorm = 47.6520, GNorm = 0.0100, lr_0 = 6.3280e-04
Validation prc-auc = 0.167997
Epoch 275
Validation prc-auc = 0.167997
Epoch 276
Validation prc-auc = 0.167816
Epoch 277
Validation prc-auc = 0.167816
Epoch 278
Validation prc-auc = 0.167593
Epoch 279
Loss = 2.9575e-04, PNorm = 47.6523, GNorm = 0.0036, lr_0 = 6.2739e-04
Validation prc-auc = 0.167293
Epoch 280
Validation prc-auc = 0.167293
Epoch 281
Validation prc-auc = 0.167293
Epoch 282
Validation prc-auc = 0.167293
Epoch 283
Validation prc-auc = 0.167293
Epoch 284
Loss = 1.7434e-04, PNorm = 47.6526, GNorm = 0.0751, lr_0 = 6.2203e-04
Validation prc-auc = 0.167293
Epoch 285
Validation prc-auc = 0.167293
Epoch 286
Validation prc-auc = 0.167293
Epoch 287
Validation prc-auc = 0.167293
Epoch 288
Validation prc-auc = 0.167293
Epoch 289
Loss = 9.1759e-05, PNorm = 47.6528, GNorm = 0.0014, lr_0 = 6.1671e-04
Validation prc-auc = 0.167293
Epoch 290
Validation prc-auc = 0.167293
Epoch 291
Validation prc-auc = 0.167293
Epoch 292
Validation prc-auc = 0.167293
Epoch 293
Validation prc-auc = 0.167293
Epoch 294
Loss = 1.7321e-04, PNorm = 47.6532, GNorm = 0.1035, lr_0 = 6.1144e-04
Validation prc-auc = 0.167293
Epoch 295
Validation prc-auc = 0.167293
Epoch 296
Validation prc-auc = 0.167293
Epoch 297
Validation prc-auc = 0.167293
Epoch 298
Validation prc-auc = 0.167293
Epoch 299
Loss = 8.7444e-05, PNorm = 47.6535, GNorm = 0.0307, lr_0 = 6.0621e-04
Validation prc-auc = 0.167293
Model 0 best validation prc-auc = 0.528434 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.440200
Ensemble test prc-auc = 0.440200
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1700, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 3,405,101
Moving model to cuda
Epoch 0
Warning: Found a task with predictions all 0s or all 1s
Validation prc-auc = nan
Epoch 1
Validation prc-auc = 0.435018
Epoch 2
Validation prc-auc = 0.405865
Epoch 3
Validation prc-auc = 0.457843
Epoch 4
Loss = 8.6044e+01, PNorm = 47.0593, GNorm = 1793.3115, lr_0 = 6.5000e-04
Validation prc-auc = 0.520889
Epoch 5
Validation prc-auc = 0.447532
Epoch 6
Validation prc-auc = 0.540910
Epoch 7
Validation prc-auc = 0.445870
Epoch 8
Validation prc-auc = 0.535943
Epoch 9
Loss = 5.3083e+01, PNorm = 47.1630, GNorm = 1325.9561, lr_0 = 9.9743e-04
Validation prc-auc = 0.467956
Epoch 10
Validation prc-auc = 0.380144
Epoch 11
Validation prc-auc = 0.399307
Epoch 12
Validation prc-auc = 0.389616
Epoch 13
Validation prc-auc = 0.486641
Epoch 14
Loss = 4.1447e+01, PNorm = 47.2754, GNorm = 881.0855, lr_0 = 9.8890e-04
Validation prc-auc = 0.407747
Epoch 15
Validation prc-auc = 0.492267
Epoch 16
Validation prc-auc = 0.466220
Epoch 17
Validation prc-auc = 0.402834
Epoch 18
Validation prc-auc = 0.363873
Epoch 19
Loss = 7.7587e+00, PNorm = 47.3605, GNorm = 220.7247, lr_0 = 9.8045e-04
Validation prc-auc = 0.278752
Epoch 20
Validation prc-auc = 0.177779
Epoch 21
Validation prc-auc = 0.219789
Epoch 22
Validation prc-auc = 0.320811
Epoch 23
Validation prc-auc = 0.338728
Epoch 24
Loss = 1.8642e+00, PNorm = 47.4175, GNorm = 142.2111, lr_0 = 9.7207e-04
Validation prc-auc = 0.401560
Epoch 25
Validation prc-auc = 0.404624
Epoch 26
Validation prc-auc = 0.382091
Epoch 27
Validation prc-auc = 0.358612
Epoch 28
Validation prc-auc = 0.391231
Epoch 29
Loss = 1.1306e+00, PNorm = 47.4557, GNorm = 136.0174, lr_0 = 9.6376e-04
Validation prc-auc = 0.361157
Epoch 30
Validation prc-auc = 0.330348
Epoch 31
Validation prc-auc = 0.335339
Epoch 32
Validation prc-auc = 0.301614
Epoch 33
Validation prc-auc = 0.156536
Epoch 34
Loss = 9.1225e-01, PNorm = 47.4780, GNorm = 152.4472, lr_0 = 9.5552e-04
Validation prc-auc = 0.153394
Epoch 35
Validation prc-auc = 0.167365
Epoch 36
Validation prc-auc = 0.261330
Epoch 37
Validation prc-auc = 0.262473
Epoch 38
Validation prc-auc = 0.292707
Epoch 39
Loss = 8.3281e-01, PNorm = 47.4897, GNorm = 96.4542, lr_0 = 9.4735e-04
Validation prc-auc = 0.298047
Epoch 40
Validation prc-auc = 0.302406
Epoch 41
Validation prc-auc = 0.303744
Epoch 42
Validation prc-auc = 0.288056
Epoch 43
Validation prc-auc = 0.278736
Epoch 44
Loss = 1.4379e-01, PNorm = 47.4970, GNorm = 143.9270, lr_0 = 9.3925e-04
Validation prc-auc = 0.296957
Epoch 45
Validation prc-auc = 0.322655
Epoch 46
Validation prc-auc = 0.334047
Epoch 47
Validation prc-auc = 0.297947
Epoch 48
Validation prc-auc = 0.172812
Epoch 49
Loss = 1.9657e-01, PNorm = 47.5022, GNorm = 191.5194, lr_0 = 9.3122e-04
Validation prc-auc = 0.217494
Epoch 50
Validation prc-auc = 0.330386
Epoch 51
Validation prc-auc = 0.340725
Epoch 52
Validation prc-auc = 0.277714
Epoch 53
Validation prc-auc = 0.205690
Epoch 54
Loss = 6.5443e-02, PNorm = 47.5072, GNorm = 24.6327, lr_0 = 9.2326e-04
Validation prc-auc = 0.184553
Epoch 55
Validation prc-auc = 0.189069
Epoch 56
Validation prc-auc = 0.196307
Epoch 57
Validation prc-auc = 0.239523
Epoch 58
Validation prc-auc = 0.256027
Epoch 59
Loss = 2.1487e-02, PNorm = 47.5111, GNorm = 45.1269, lr_0 = 9.1537e-04
Validation prc-auc = 0.262635
Epoch 60
Validation prc-auc = 0.265617
Epoch 61
Validation prc-auc = 0.271595
Epoch 62
Validation prc-auc = 0.207797
Epoch 63
Validation prc-auc = 0.195296
Epoch 64
Loss = 2.6785e-01, PNorm = 47.5146, GNorm = 113.1192, lr_0 = 9.0754e-04
Validation prc-auc = 0.170342
Epoch 65
Validation prc-auc = 0.112508
Epoch 66
Validation prc-auc = 0.171128
Epoch 67
Validation prc-auc = 0.295713
Epoch 68
Validation prc-auc = 0.285094
Epoch 69
Loss = 1.2546e-02, PNorm = 47.5178, GNorm = 4.2804, lr_0 = 8.9978e-04
Validation prc-auc = 0.275533
Epoch 70
Validation prc-auc = 0.285325
Epoch 71
Validation prc-auc = 0.271216
Epoch 72
Validation prc-auc = 0.287799
Epoch 73
Validation prc-auc = 0.266358
Epoch 74
Loss = 1.0058e-01, PNorm = 47.5216, GNorm = 119.8316, lr_0 = 8.9209e-04
Validation prc-auc = 0.253727
Epoch 75
Validation prc-auc = 0.253898
Epoch 76
Validation prc-auc = 0.256724
Epoch 77
Validation prc-auc = 0.242244
Epoch 78
Validation prc-auc = 0.239167
Epoch 79
Loss = 6.4026e-02, PNorm = 47.5252, GNorm = 25.4368, lr_0 = 8.8447e-04
Validation prc-auc = 0.250585
Epoch 80
Validation prc-auc = 0.260100
Epoch 81
Validation prc-auc = 0.258190
Epoch 82
Validation prc-auc = 0.249930
Epoch 83
Validation prc-auc = 0.147571
Epoch 84
Loss = 1.3052e-01, PNorm = 47.5280, GNorm = 29.5173, lr_0 = 8.7691e-04
Validation prc-auc = 0.147808
Epoch 85
Validation prc-auc = 0.151351
Epoch 86
Validation prc-auc = 0.140966
Epoch 87
Validation prc-auc = 0.132470
Epoch 88
Validation prc-auc = 0.131190
Epoch 89
Loss = 5.2118e-03, PNorm = 47.5321, GNorm = 0.0980, lr_0 = 8.6941e-04
Validation prc-auc = 0.126130
Epoch 90
Validation prc-auc = 0.125592
Epoch 91
Validation prc-auc = 0.127019
Epoch 92
Validation prc-auc = 0.129585
Epoch 93
Validation prc-auc = 0.136318
Epoch 94
Loss = 4.1540e-03, PNorm = 47.5350, GNorm = 2.5628, lr_0 = 8.6198e-04
Validation prc-auc = 0.145795
Epoch 95
Validation prc-auc = 0.154902
Epoch 96
Validation prc-auc = 0.145713
Epoch 97
Validation prc-auc = 0.134611
Epoch 98
Validation prc-auc = 0.130689
Epoch 99
Loss = 1.1564e-03, PNorm = 47.5372, GNorm = 0.4346, lr_0 = 8.5461e-04
Validation prc-auc = 0.129206
Epoch 100
Validation prc-auc = 0.127476
Epoch 101
Validation prc-auc = 0.125209
Epoch 102
Validation prc-auc = 0.125145
Epoch 103
Validation prc-auc = 0.129514
Epoch 104
Loss = 2.4726e-03, PNorm = 47.5388, GNorm = 1.5364, lr_0 = 8.4730e-04
Validation prc-auc = 0.132459
Epoch 105
Validation prc-auc = 0.135504
Epoch 106
Validation prc-auc = 0.139270
Epoch 107
Validation prc-auc = 0.141974
Epoch 108
Validation prc-auc = 0.144676
Epoch 109
Loss = 6.3379e-04, PNorm = 47.5399, GNorm = 0.2236, lr_0 = 8.4006e-04
Validation prc-auc = 0.147890
Epoch 110
Validation prc-auc = 0.151476
Epoch 111
Validation prc-auc = 0.154315
Epoch 112
Validation prc-auc = 0.155056
Epoch 113
Validation prc-auc = 0.156441
Epoch 114
Loss = 2.5437e-03, PNorm = 47.5404, GNorm = 0.1014, lr_0 = 8.3288e-04
Validation prc-auc = 0.157393
Epoch 115
Validation prc-auc = 0.157648
Epoch 116
Validation prc-auc = 0.157343
Epoch 117
Validation prc-auc = 0.158161
Epoch 118
Validation prc-auc = 0.158433
Epoch 119
Loss = 7.8679e-03, PNorm = 47.5408, GNorm = 1.2999, lr_0 = 8.2576e-04
Validation prc-auc = 0.158829
Epoch 120
Validation prc-auc = 0.158945
Epoch 121
Validation prc-auc = 0.158945
Epoch 122
Validation prc-auc = 0.158829
Epoch 123
Validation prc-auc = 0.159464
Epoch 124
Loss = 3.1095e-03, PNorm = 47.5415, GNorm = 0.9862, lr_0 = 8.1870e-04
Validation prc-auc = 0.158715
Epoch 125
Validation prc-auc = 0.158543
Epoch 126
Validation prc-auc = 0.158543
Epoch 127
Validation prc-auc = 0.158543
Epoch 128
Validation prc-auc = 0.158378
Epoch 129
Loss = 1.5701e-03, PNorm = 47.5420, GNorm = 0.4678, lr_0 = 8.1170e-04
Validation prc-auc = 0.158107
Epoch 130
Validation prc-auc = 0.157267
Epoch 131
Validation prc-auc = 0.157589
Epoch 132
Validation prc-auc = 0.157430
Epoch 133
Validation prc-auc = 0.157847
Epoch 134
Loss = 4.9998e-04, PNorm = 47.5431, GNorm = 0.2011, lr_0 = 8.0476e-04
Validation prc-auc = 0.157950
Epoch 135
Validation prc-auc = 0.158055
Epoch 136
Validation prc-auc = 0.157901
Epoch 137
Validation prc-auc = 0.158055
Epoch 138
Validation prc-auc = 0.157905
Epoch 139
Loss = 1.2794e-03, PNorm = 47.5445, GNorm = 0.3082, lr_0 = 7.9788e-04
Validation prc-auc = 0.157905
Epoch 140
Validation prc-auc = 0.159693
Epoch 141
Validation prc-auc = 0.160787
Epoch 142
Validation prc-auc = 0.160901
Epoch 143
Validation prc-auc = 0.159974
Epoch 144
Loss = 3.3348e-03, PNorm = 47.5454, GNorm = 1.2968, lr_0 = 7.9106e-04
Validation prc-auc = 0.160131
Epoch 145
Validation prc-auc = 0.160131
Epoch 146
Validation prc-auc = 0.160945
Epoch 147
Validation prc-auc = 0.160945
Epoch 148
Validation prc-auc = 0.160879
Epoch 149
Loss = 2.2219e-03, PNorm = 47.5461, GNorm = 0.1960, lr_0 = 7.8430e-04
Validation prc-auc = 0.160431
Epoch 150
Validation prc-auc = 0.160017
Epoch 151
Validation prc-auc = 0.159636
Epoch 152
Validation prc-auc = 0.158949
Epoch 153
Validation prc-auc = 0.159874
Epoch 154
Loss = 6.0031e-04, PNorm = 47.5469, GNorm = 0.1465, lr_0 = 7.7759e-04
Validation prc-auc = 0.159573
Epoch 155
Validation prc-auc = 0.159474
Epoch 156
Validation prc-auc = 0.160055
Epoch 157
Validation prc-auc = 0.160055
Epoch 158
Validation prc-auc = 0.160055
Epoch 159
Loss = 3.7525e-04, PNorm = 47.5481, GNorm = 0.0302, lr_0 = 7.7095e-04
Validation prc-auc = 0.159912
Epoch 160
Validation prc-auc = 0.159912
Epoch 161
Validation prc-auc = 0.159912
Epoch 162
Validation prc-auc = 0.160055
Epoch 163
Validation prc-auc = 0.160402
Epoch 164
Loss = 5.1514e-04, PNorm = 47.5491, GNorm = 0.1558, lr_0 = 7.6436e-04
Validation prc-auc = 0.159975
Epoch 165
Validation prc-auc = 0.158048
Epoch 166
Validation prc-auc = 0.158797
Epoch 167
Validation prc-auc = 0.159481
Epoch 168
Validation prc-auc = 0.160082
Epoch 169
Loss = 2.0272e-03, PNorm = 47.5500, GNorm = 0.7983, lr_0 = 7.5782e-04
Validation prc-auc = 0.160417
Epoch 170
Validation prc-auc = 0.160417
Epoch 171
Validation prc-auc = 0.160260
Epoch 172
Validation prc-auc = 0.160374
Epoch 173
Validation prc-auc = 0.160374
Epoch 174
Loss = 2.1764e-03, PNorm = 47.5507, GNorm = 0.1317, lr_0 = 7.5134e-04
Validation prc-auc = 0.160159
Epoch 175
Validation prc-auc = 0.160159
Epoch 176
Validation prc-auc = 0.160489
Epoch 177
Validation prc-auc = 0.160607
Epoch 178
Validation prc-auc = 0.161247
Epoch 179
Loss = 2.7026e-03, PNorm = 47.5514, GNorm = 0.0925, lr_0 = 7.4492e-04
Validation prc-auc = 0.160607
Epoch 180
Validation prc-auc = 0.160607
Epoch 181
Validation prc-auc = 0.160311
Epoch 182
Validation prc-auc = 0.161978
Epoch 183
Validation prc-auc = 0.161542
Epoch 184
Loss = 9.7859e-04, PNorm = 47.5521, GNorm = 0.4640, lr_0 = 7.3855e-04
Validation prc-auc = 0.161567
Epoch 185
Validation prc-auc = 0.161298
Epoch 186
Validation prc-auc = 0.161721
Epoch 187
Validation prc-auc = 0.160850
Epoch 188
Validation prc-auc = 0.160558
Epoch 189
Loss = 4.3135e-04, PNorm = 47.5530, GNorm = 0.2088, lr_0 = 7.3224e-04
Validation prc-auc = 0.160558
Epoch 190
Validation prc-auc = 0.161379
Epoch 191
Validation prc-auc = 0.160880
Epoch 192
Validation prc-auc = 0.161049
Epoch 193
Validation prc-auc = 0.162900
Epoch 194
Loss = 6.1673e-03, PNorm = 47.5540, GNorm = 2.7504, lr_0 = 7.2598e-04
Validation prc-auc = 0.162218
Epoch 195
Validation prc-auc = 0.161814
Epoch 196
Validation prc-auc = 0.161007
Epoch 197
Validation prc-auc = 0.159677
Epoch 198
Validation prc-auc = 0.158876
Epoch 199
Loss = 1.7717e-03, PNorm = 47.5544, GNorm = 1.0472, lr_0 = 7.1977e-04
Validation prc-auc = 0.160518
Epoch 200
Validation prc-auc = 0.160375
Epoch 201
Validation prc-auc = 0.160312
Epoch 202
Validation prc-auc = 0.159948
Epoch 203
Validation prc-auc = 0.160950
Epoch 204
Loss = 1.1486e-03, PNorm = 47.5550, GNorm = 0.1139, lr_0 = 7.1362e-04
Validation prc-auc = 0.161172
Epoch 205
Validation prc-auc = 0.162247
Epoch 206
Validation prc-auc = 0.162682
Epoch 207
Validation prc-auc = 0.162974
Epoch 208
Validation prc-auc = 0.163930
Epoch 209
Loss = 3.0330e-03, PNorm = 47.5559, GNorm = 0.0876, lr_0 = 7.0752e-04
Validation prc-auc = 0.163666
Epoch 210
Validation prc-auc = 0.163545
Epoch 211
Validation prc-auc = 0.163374
Epoch 212
Validation prc-auc = 0.163374
Epoch 213
Validation prc-auc = 0.162940
Epoch 214
Loss = 9.7503e-04, PNorm = 47.5565, GNorm = 0.3285, lr_0 = 7.0147e-04
Validation prc-auc = 0.162596
Epoch 215
Validation prc-auc = 0.161642
Epoch 216
Validation prc-auc = 0.160962
Epoch 217
Validation prc-auc = 0.160168
Epoch 218
Validation prc-auc = 0.160168
Epoch 219
Loss = 1.0011e-03, PNorm = 47.5571, GNorm = 0.5943, lr_0 = 6.9548e-04
Validation prc-auc = 0.160168
Epoch 220
Validation prc-auc = 0.160860
Epoch 221
Validation prc-auc = 0.160754
Epoch 222
Validation prc-auc = 0.160962
Epoch 223
Validation prc-auc = 0.161906
Epoch 224
Loss = 9.6990e-04, PNorm = 47.5577, GNorm = 0.2540, lr_0 = 6.8953e-04
Validation prc-auc = 0.163105
Epoch 225
Validation prc-auc = 0.163105
Epoch 226
Validation prc-auc = 0.163428
Epoch 227
Validation prc-auc = 0.163545
Epoch 228
Validation prc-auc = 0.163428
Epoch 229
Loss = 1.0868e-03, PNorm = 47.5582, GNorm = 0.0389, lr_0 = 6.8364e-04
Validation prc-auc = 0.163257
Epoch 230
Validation prc-auc = 0.163105
Epoch 231
Validation prc-auc = 0.163105
Epoch 232
Validation prc-auc = 0.163105
Epoch 233
Validation prc-auc = 0.162883
Epoch 234
Loss = 5.1847e-04, PNorm = 47.5586, GNorm = 0.0061, lr_0 = 6.7779e-04
Validation prc-auc = 0.162071
Epoch 235
Validation prc-auc = 0.161275
Epoch 236
Validation prc-auc = 0.161116
Epoch 237
Validation prc-auc = 0.160962
Epoch 238
Validation prc-auc = 0.160962
Epoch 239
Loss = 2.5362e-04, PNorm = 47.5590, GNorm = 0.0229, lr_0 = 6.7200e-04
Validation prc-auc = 0.160962
Epoch 240
Validation prc-auc = 0.160860
Epoch 241
Validation prc-auc = 0.160860
Epoch 242
Validation prc-auc = 0.160713
Epoch 243
Validation prc-auc = 0.160713
Epoch 244
Loss = 1.8513e-04, PNorm = 47.5595, GNorm = 0.0368, lr_0 = 6.6625e-04
Validation prc-auc = 0.160713
Epoch 245
Validation prc-auc = 0.160713
Epoch 246
Validation prc-auc = 0.160713
Epoch 247
Validation prc-auc = 0.160021
Epoch 248
Validation prc-auc = 0.159914
Epoch 249
Loss = 1.1894e-03, PNorm = 47.5602, GNorm = 0.7717, lr_0 = 6.6056e-04
Validation prc-auc = 0.160021
Epoch 250
Validation prc-auc = 0.160713
Epoch 251
Validation prc-auc = 0.160713
Epoch 252
Validation prc-auc = 0.160713
Epoch 253
Validation prc-auc = 0.161173
Epoch 254
Loss = 2.2885e-04, PNorm = 47.5611, GNorm = 0.0512, lr_0 = 6.5491e-04
Validation prc-auc = 0.161275
Epoch 255
Validation prc-auc = 0.161275
Epoch 256
Validation prc-auc = 0.161440
Epoch 257
Validation prc-auc = 0.161440
Epoch 258
Validation prc-auc = 0.161440
Epoch 259
Loss = 4.9512e-04, PNorm = 47.5618, GNorm = 0.1107, lr_0 = 6.4931e-04
Validation prc-auc = 0.161440
Epoch 260
Validation prc-auc = 0.161275
Epoch 261
Validation prc-auc = 0.161275
Epoch 262
Validation prc-auc = 0.161275
Epoch 263
Validation prc-auc = 0.161275
Epoch 264
Loss = 4.9559e-04, PNorm = 47.5624, GNorm = 0.1099, lr_0 = 6.4376e-04
Validation prc-auc = 0.161275
Epoch 265
Validation prc-auc = 0.161275
Epoch 266
Validation prc-auc = 0.161275
Epoch 267
Validation prc-auc = 0.161275
Epoch 268
Validation prc-auc = 0.161275
Epoch 269
Loss = 3.9249e-04, PNorm = 47.5630, GNorm = 0.0767, lr_0 = 6.3826e-04
Validation prc-auc = 0.161275
Epoch 270
Validation prc-auc = 0.161275
Epoch 271
Validation prc-auc = 0.161275
Epoch 272
Validation prc-auc = 0.161275
Epoch 273
Validation prc-auc = 0.161275
Epoch 274
Loss = 1.7434e-04, PNorm = 47.5636, GNorm = 0.0381, lr_0 = 6.3280e-04
Validation prc-auc = 0.161275
Epoch 275
Validation prc-auc = 0.161173
Epoch 276
Validation prc-auc = 0.161275
Epoch 277
Validation prc-auc = 0.161275
Epoch 278
Validation prc-auc = 0.161275
Epoch 279
Loss = 3.5426e-04, PNorm = 47.5643, GNorm = 0.0729, lr_0 = 6.2739e-04
Validation prc-auc = 0.161275
Epoch 280
Validation prc-auc = 0.161275
Epoch 281
Validation prc-auc = 0.161275
Epoch 282
Validation prc-auc = 0.161275
Epoch 283
Validation prc-auc = 0.161275
Epoch 284
Loss = 2.3070e-04, PNorm = 47.5649, GNorm = 0.0301, lr_0 = 6.2203e-04
Validation prc-auc = 0.161275
Epoch 285
Validation prc-auc = 0.161275
Epoch 286
Validation prc-auc = 0.161275
Epoch 287
Validation prc-auc = 0.161275
Epoch 288
Validation prc-auc = 0.161275
Epoch 289
Loss = 1.5544e-04, PNorm = 47.5655, GNorm = 0.0267, lr_0 = 6.1671e-04
Validation prc-auc = 0.161275
Epoch 290
Validation prc-auc = 0.162351
Epoch 291
Validation prc-auc = 0.163627
Epoch 292
Validation prc-auc = 0.163869
Epoch 293
Validation prc-auc = 0.162781
Epoch 294
Loss = 3.8566e-03, PNorm = 47.5664, GNorm = 0.6366, lr_0 = 6.1144e-04
Validation prc-auc = 0.162781
Epoch 295
Validation prc-auc = 0.162781
Epoch 296
Validation prc-auc = 0.163639
Epoch 297
Validation prc-auc = 0.162960
Epoch 298
Validation prc-auc = 0.162453
Epoch 299
Loss = 9.0481e-04, PNorm = 47.5669, GNorm = 0.3945, lr_0 = 6.0621e-04
Validation prc-auc = 0.161240
Model 0 best validation prc-auc = 0.540910 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.507407
Ensemble test prc-auc = 0.507407
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1700, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 3,405,101
Moving model to cuda
Epoch 0
Warning: Found a task with predictions all 0s or all 1s
Validation prc-auc = nan
Epoch 1
Validation prc-auc = 0.362992
Epoch 2
Validation prc-auc = 0.047771
Epoch 3
Validation prc-auc = 0.363148
Epoch 4
Loss = 1.0291e+02, PNorm = 47.0602, GNorm = 2169.8162, lr_0 = 6.5000e-04
Validation prc-auc = 0.523295
Epoch 5
Validation prc-auc = 0.457282
Epoch 6
Validation prc-auc = 0.434362
Epoch 7
Validation prc-auc = 0.420591
Epoch 8
Validation prc-auc = 0.417320
Epoch 9
Loss = 1.7870e+01, PNorm = 47.1744, GNorm = 738.4569, lr_0 = 9.9743e-04
Validation prc-auc = 0.401991
Epoch 10
Validation prc-auc = 0.297231
Epoch 11
Validation prc-auc = 0.343840
Epoch 12
Validation prc-auc = 0.401937
Epoch 13
Validation prc-auc = 0.291167
Epoch 14
Loss = 3.4076e+00, PNorm = 47.2866, GNorm = 377.0624, lr_0 = 9.8890e-04
Validation prc-auc = 0.256794
Epoch 15
Validation prc-auc = 0.317461
Epoch 16
Validation prc-auc = 0.256897
Epoch 17
Validation prc-auc = 0.197706
Epoch 18
Validation prc-auc = 0.191888
Epoch 19
Loss = 1.0614e+00, PNorm = 47.3526, GNorm = 121.8273, lr_0 = 9.8045e-04
Validation prc-auc = 0.289067
Epoch 20
Validation prc-auc = 0.265469
Epoch 21
Validation prc-auc = 0.319882
Epoch 22
Validation prc-auc = 0.313492
Epoch 23
Validation prc-auc = 0.277360
Epoch 24
Loss = 5.6950e-01, PNorm = 47.3894, GNorm = 195.7913, lr_0 = 9.7207e-04
Validation prc-auc = 0.245891
Epoch 25
Validation prc-auc = 0.303887
Epoch 26
Validation prc-auc = 0.273782
Epoch 27
Validation prc-auc = 0.132059
Epoch 28
Validation prc-auc = 0.350505
Epoch 29
Loss = 3.0376e+00, PNorm = 47.4121, GNorm = 479.4852, lr_0 = 9.6376e-04
Validation prc-auc = 0.336475
Epoch 30
Validation prc-auc = 0.235213
Epoch 31
Validation prc-auc = 0.337301
Epoch 32
Validation prc-auc = 0.395940
Epoch 33
Validation prc-auc = 0.374033
Epoch 34
Loss = 5.8627e+00, PNorm = 47.4361, GNorm = 32.1905, lr_0 = 9.5552e-04
Validation prc-auc = 0.376622
Epoch 35
Validation prc-auc = 0.331701
Epoch 36
Validation prc-auc = 0.323584
Epoch 37
Validation prc-auc = 0.211654
Epoch 38
Validation prc-auc = 0.139591
Epoch 39
Loss = 2.0317e+00, PNorm = 47.4639, GNorm = 120.8832, lr_0 = 9.4735e-04
Validation prc-auc = 0.146255
Epoch 40
Validation prc-auc = 0.120102
Epoch 41
Validation prc-auc = 0.210055
Epoch 42
Validation prc-auc = 0.206143
Epoch 43
Validation prc-auc = 0.221431
Epoch 44
Loss = 9.0122e-01, PNorm = 47.4804, GNorm = 88.6672, lr_0 = 9.3925e-04
Validation prc-auc = 0.235202
Epoch 45
Validation prc-auc = 0.239440
Epoch 46
Validation prc-auc = 0.242948
Epoch 47
Validation prc-auc = 0.222499
Epoch 48
Validation prc-auc = 0.240179
Epoch 49
Loss = 1.2376e-03, PNorm = 47.4892, GNorm = 0.2008, lr_0 = 9.3122e-04
Validation prc-auc = 0.253740
Epoch 50
Validation prc-auc = 0.240775
Epoch 51
Validation prc-auc = 0.208532
Epoch 52
Validation prc-auc = 0.183339
Epoch 53
Validation prc-auc = 0.280708
Epoch 54
Loss = 2.8153e-01, PNorm = 47.4951, GNorm = 155.8531, lr_0 = 9.2326e-04
Validation prc-auc = 0.297560
Epoch 55
Validation prc-auc = 0.265102
Epoch 56
Validation prc-auc = 0.205490
Epoch 57
Validation prc-auc = 0.166660
Epoch 58
Validation prc-auc = 0.156833
Epoch 59
Loss = 1.9779e-01, PNorm = 47.5003, GNorm = 48.8242, lr_0 = 9.1537e-04
Validation prc-auc = 0.156270
Epoch 60
Validation prc-auc = 0.116155
Epoch 61
Validation prc-auc = 0.121340
Epoch 62
Validation prc-auc = 0.148405
Epoch 63
Validation prc-auc = 0.155199
Epoch 64
Loss = 2.7506e-02, PNorm = 47.5033, GNorm = 10.5947, lr_0 = 9.0754e-04
Validation prc-auc = 0.168377
Epoch 65
Validation prc-auc = 0.178341
Epoch 66
Validation prc-auc = 0.189303
Epoch 67
Validation prc-auc = 0.211970
Epoch 68
Validation prc-auc = 0.174846
Epoch 69
Loss = 5.7953e-02, PNorm = 47.5052, GNorm = 43.5173, lr_0 = 8.9978e-04
Validation prc-auc = 0.153771
Epoch 70
Validation prc-auc = 0.159221
Epoch 71
Validation prc-auc = 0.198349
Epoch 72
Validation prc-auc = 0.197795
Epoch 73
Validation prc-auc = 0.200199
Epoch 74
Loss = 4.3109e-02, PNorm = 47.5078, GNorm = 4.2641, lr_0 = 8.9209e-04
Validation prc-auc = 0.170275
Epoch 75
Validation prc-auc = 0.171357
Epoch 76
Validation prc-auc = 0.204643
Epoch 77
Validation prc-auc = 0.204497
Epoch 78
Validation prc-auc = 0.205851
Epoch 79
Loss = 1.9629e-03, PNorm = 47.5096, GNorm = 1.2595, lr_0 = 8.8447e-04
Validation prc-auc = 0.208080
Epoch 80
Validation prc-auc = 0.203917
Epoch 81
Validation prc-auc = 0.154421
Epoch 82
Validation prc-auc = 0.146689
Epoch 83
Validation prc-auc = 0.147348
Epoch 84
Loss = 6.4216e-01, PNorm = 47.5118, GNorm = 144.4209, lr_0 = 8.7691e-04
Validation prc-auc = 0.239148
Epoch 85
Validation prc-auc = 0.224518
Epoch 86
Validation prc-auc = 0.227216
Epoch 87
Validation prc-auc = 0.305238
Epoch 88
Validation prc-auc = 0.322081
Epoch 89
Loss = 8.9432e-02, PNorm = 47.5144, GNorm = 24.9886, lr_0 = 8.6941e-04
Validation prc-auc = 0.308975
Epoch 90
Validation prc-auc = 0.310847
Epoch 91
Validation prc-auc = 0.311318
Epoch 92
Validation prc-auc = 0.319088
Epoch 93
Validation prc-auc = 0.291518
Epoch 94
Loss = 9.7897e-04, PNorm = 47.5181, GNorm = 0.2848, lr_0 = 8.6198e-04
Validation prc-auc = 0.310761
Epoch 95
Validation prc-auc = 0.282629
Epoch 96
Validation prc-auc = 0.240616
Epoch 97
Validation prc-auc = 0.214570
Epoch 98
Validation prc-auc = 0.133541
Epoch 99
Loss = 1.5134e-02, PNorm = 47.5233, GNorm = 8.4456, lr_0 = 8.5461e-04
Validation prc-auc = 0.111878
Epoch 100
Validation prc-auc = 0.202954
Epoch 101
Validation prc-auc = 0.370779
Epoch 102
Validation prc-auc = 0.359340
Epoch 103
Validation prc-auc = 0.273437
Epoch 104
Loss = 2.5154e+00, PNorm = 47.5340, GNorm = 304.1083, lr_0 = 8.4730e-04
Validation prc-auc = 0.248463
Epoch 105
Validation prc-auc = 0.248443
Epoch 106
Validation prc-auc = 0.240781
Epoch 107
Validation prc-auc = 0.238466
Epoch 108
Validation prc-auc = 0.165715
Epoch 109
Loss = 5.7178e-01, PNorm = 47.5524, GNorm = 177.4790, lr_0 = 8.4006e-04
Validation prc-auc = 0.200165
Epoch 110
Validation prc-auc = 0.260004
Epoch 111
Validation prc-auc = 0.302437
Epoch 112
Validation prc-auc = 0.336201
Epoch 113
Validation prc-auc = 0.293306
Epoch 114
Loss = 5.1685e-01, PNorm = 47.5653, GNorm = 94.8496, lr_0 = 8.3288e-04
Validation prc-auc = 0.173708
Epoch 115
Validation prc-auc = 0.181349
Epoch 116
Validation prc-auc = 0.227146
Epoch 117
Validation prc-auc = 0.289812
Epoch 118
Validation prc-auc = 0.184608
Epoch 119
Loss = 5.7013e-03, PNorm = 47.5739, GNorm = 3.2157, lr_0 = 8.2576e-04
Validation prc-auc = 0.157221
Epoch 120
Validation prc-auc = 0.244892
Epoch 121
Validation prc-auc = 0.397961
Epoch 122
Validation prc-auc = 0.450388
Epoch 123
Validation prc-auc = 0.449435
Epoch 124
Loss = 1.4360e+00, PNorm = 47.5800, GNorm = 73.3291, lr_0 = 8.1870e-04
Validation prc-auc = 0.440036
Epoch 125
Validation prc-auc = 0.415007
Epoch 126
Validation prc-auc = 0.269290
Epoch 127
Validation prc-auc = 0.114884
Epoch 128
Validation prc-auc = 0.091438
Epoch 129
Loss = 6.4853e-01, PNorm = 47.5861, GNorm = 51.5545, lr_0 = 8.1170e-04
Validation prc-auc = 0.095786
Epoch 130
Validation prc-auc = 0.108074
Epoch 131
Validation prc-auc = 0.119124
Epoch 132
Validation prc-auc = 0.102244
Epoch 133
Validation prc-auc = 0.118651
Epoch 134
Loss = 1.2270e-01, PNorm = 47.5917, GNorm = 33.9083, lr_0 = 8.0476e-04
Validation prc-auc = 0.177407
Epoch 135
Validation prc-auc = 0.188370
Epoch 136
Validation prc-auc = 0.167207
Epoch 137
Validation prc-auc = 0.165010
Epoch 138
Validation prc-auc = 0.128478
Epoch 139
Loss = 1.3230e+00, PNorm = 47.5997, GNorm = 259.4604, lr_0 = 7.9788e-04
Validation prc-auc = 0.131732
Epoch 140
Validation prc-auc = 0.171855
Epoch 141
Validation prc-auc = 0.194614
Epoch 142
Validation prc-auc = 0.153794
Epoch 143
Validation prc-auc = 0.150750
Epoch 144
Loss = 1.1339e-01, PNorm = 47.6119, GNorm = 200.2667, lr_0 = 7.9106e-04
Validation prc-auc = 0.156664
Epoch 145
Validation prc-auc = 0.204901
Epoch 146
Validation prc-auc = 0.225777
Epoch 147
Validation prc-auc = 0.264662
Epoch 148
Validation prc-auc = 0.208915
Epoch 149
Loss = 1.2428e-01, PNorm = 47.6240, GNorm = 30.1216, lr_0 = 7.8430e-04
Validation prc-auc = 0.159330
Epoch 150
Validation prc-auc = 0.154033
Epoch 151
Validation prc-auc = 0.161588
Epoch 152
Validation prc-auc = 0.175351
Epoch 153
Validation prc-auc = 0.177852
Epoch 154
Loss = 5.0437e-01, PNorm = 47.6319, GNorm = 24.9024, lr_0 = 7.7759e-04
Validation prc-auc = 0.172535
Epoch 155
Validation prc-auc = 0.122489
Epoch 156
Validation prc-auc = 0.129389
Epoch 157
Validation prc-auc = 0.184434
Epoch 158
Validation prc-auc = 0.216683
Epoch 159
Loss = 1.9075e-01, PNorm = 47.6373, GNorm = 35.1219, lr_0 = 7.7095e-04
Validation prc-auc = 0.179909
Epoch 160
Validation prc-auc = 0.163776
Epoch 161
Validation prc-auc = 0.121433
Epoch 162
Validation prc-auc = 0.111416
Epoch 163
Validation prc-auc = 0.119225
Epoch 164
Loss = 5.1943e-02, PNorm = 47.6431, GNorm = 13.6166, lr_0 = 7.6436e-04
Validation prc-auc = 0.163805
Epoch 165
Validation prc-auc = 0.198946
Epoch 166
Validation prc-auc = 0.202776
Epoch 167
Validation prc-auc = 0.205262
Epoch 168
Validation prc-auc = 0.209318
Epoch 169
Loss = 7.3949e-03, PNorm = 47.6469, GNorm = 21.4188, lr_0 = 7.5782e-04
Validation prc-auc = 0.213697
Epoch 170
Validation prc-auc = 0.210849
Epoch 171
Validation prc-auc = 0.165019
Epoch 172
Validation prc-auc = 0.110862
Epoch 173
Validation prc-auc = 0.098137
Epoch 174
Loss = 4.2264e-02, PNorm = 47.6503, GNorm = 1.8774, lr_0 = 7.5134e-04
Validation prc-auc = 0.103745
Epoch 175
Validation prc-auc = 0.106647
Epoch 176
Validation prc-auc = 0.099114
Epoch 177
Validation prc-auc = 0.097156
Epoch 178
Validation prc-auc = 0.108173
Epoch 179
Loss = 7.9097e-02, PNorm = 47.6526, GNorm = 20.1366, lr_0 = 7.4492e-04
Validation prc-auc = 0.119270
Epoch 180
Validation prc-auc = 0.153443
Epoch 181
Validation prc-auc = 0.156034
Epoch 182
Validation prc-auc = 0.157759
Epoch 183
Validation prc-auc = 0.156644
Epoch 184
Loss = 3.2866e-03, PNorm = 47.6549, GNorm = 1.6185, lr_0 = 7.3855e-04
Validation prc-auc = 0.159057
Epoch 185
Validation prc-auc = 0.161792
Epoch 186
Validation prc-auc = 0.165509
Epoch 187
Validation prc-auc = 0.166764
Epoch 188
Validation prc-auc = 0.167920
Epoch 189
Loss = 2.5553e-03, PNorm = 47.6565, GNorm = 0.0819, lr_0 = 7.3224e-04
Validation prc-auc = 0.168810
Epoch 190
Validation prc-auc = 0.169796
Epoch 191
Validation prc-auc = 0.170680
Epoch 192
Validation prc-auc = 0.171024
Epoch 193
Validation prc-auc = 0.171255
Epoch 194
Loss = 6.4080e-03, PNorm = 47.6577, GNorm = 5.2576, lr_0 = 7.2598e-04
Validation prc-auc = 0.171255
Epoch 195
Validation prc-auc = 0.170873
Epoch 196
Validation prc-auc = 0.170372
Epoch 197
Validation prc-auc = 0.169771
Epoch 198
Validation prc-auc = 0.169619
Epoch 199
Loss = 2.3280e-01, PNorm = 47.6592, GNorm = 116.6962, lr_0 = 7.1977e-04
Validation prc-auc = 0.157684
Epoch 200
Validation prc-auc = 0.152393
Epoch 201
Validation prc-auc = 0.167310
Epoch 202
Validation prc-auc = 0.168204
Epoch 203
Validation prc-auc = 0.146024
Epoch 204
Loss = 4.6221e-04, PNorm = 47.6608, GNorm = 0.1206, lr_0 = 7.1362e-04
Validation prc-auc = 0.146999
Epoch 205
Validation prc-auc = 0.144128
Epoch 206
Validation prc-auc = 0.143871
Epoch 207
Validation prc-auc = 0.144568
Epoch 208
Validation prc-auc = 0.152289
Epoch 209
Loss = 9.3438e-04, PNorm = 47.6628, GNorm = 0.5149, lr_0 = 7.0752e-04
Validation prc-auc = 0.156062
Epoch 210
Validation prc-auc = 0.168184
Epoch 211
Validation prc-auc = 0.169441
Epoch 212
Validation prc-auc = 0.168894
Epoch 213
Validation prc-auc = 0.150831
Epoch 214
Loss = 3.5879e-01, PNorm = 47.6652, GNorm = 106.2910, lr_0 = 7.0147e-04
Validation prc-auc = 0.149876
Epoch 215
Validation prc-auc = 0.148829
Epoch 216
Validation prc-auc = 0.160917
Epoch 217
Validation prc-auc = 0.187066
Epoch 218
Validation prc-auc = 0.242404
Epoch 219
Loss = 7.2976e-01, PNorm = 47.6688, GNorm = 36.7950, lr_0 = 6.9548e-04
Validation prc-auc = 0.226421
Epoch 220
Validation prc-auc = 0.219520
Epoch 221
Validation prc-auc = 0.156942
Epoch 222
Validation prc-auc = 0.115730
Epoch 223
Validation prc-auc = 0.110876
Epoch 224
Loss = 1.1412e-04, PNorm = 47.6722, GNorm = 0.0395, lr_0 = 6.8953e-04
Validation prc-auc = 0.109263
Epoch 225
Validation prc-auc = 0.113224
Epoch 226
Validation prc-auc = 0.113842
Epoch 227
Validation prc-auc = 0.148441
Epoch 228
Validation prc-auc = 0.149285
Epoch 229
Loss = 6.1670e-01, PNorm = 47.6742, GNorm = 83.5966, lr_0 = 6.8364e-04
Validation prc-auc = 0.149715
Epoch 230
Validation prc-auc = 0.156122
Epoch 231
Validation prc-auc = 0.159303
Epoch 232
Validation prc-auc = 0.159748
Epoch 233
Validation prc-auc = 0.166635
Epoch 234
Loss = 2.1878e-04, PNorm = 47.6757, GNorm = 0.1481, lr_0 = 6.7779e-04
Validation prc-auc = 0.174011
Epoch 235
Validation prc-auc = 0.176159
Epoch 236
Validation prc-auc = 0.182391
Epoch 237
Validation prc-auc = 0.185694
Epoch 238
Validation prc-auc = 0.188128
Epoch 239
Loss = 1.6048e-03, PNorm = 47.6768, GNorm = 1.6192, lr_0 = 6.7200e-04
Validation prc-auc = 0.190333
Epoch 240
Validation prc-auc = 0.192653
Epoch 241
Validation prc-auc = 0.175159
Epoch 242
Validation prc-auc = 0.170740
Epoch 243
Validation prc-auc = 0.175505
Epoch 244
Loss = 4.2592e-04, PNorm = 47.6779, GNorm = 0.2364, lr_0 = 6.6625e-04
Validation prc-auc = 0.181813
Epoch 245
Validation prc-auc = 0.184893
Epoch 246
Validation prc-auc = 0.188427
Epoch 247
Validation prc-auc = 0.190107
Epoch 248
Validation prc-auc = 0.192221
Epoch 249
Loss = 3.1775e-04, PNorm = 47.6785, GNorm = 0.1796, lr_0 = 6.6056e-04
Validation prc-auc = 0.192682
Epoch 250
Validation prc-auc = 0.193331
Epoch 251
Validation prc-auc = 0.194160
Epoch 252
Validation prc-auc = 0.194495
Epoch 253
Validation prc-auc = 0.194611
Epoch 254
Loss = 3.1061e-04, PNorm = 47.6791, GNorm = 0.0000, lr_0 = 6.5491e-04
Validation prc-auc = 0.194529
Epoch 255
Validation prc-auc = 0.184288
Epoch 256
Validation prc-auc = 0.129279
Epoch 257
Validation prc-auc = 0.117100
Epoch 258
Validation prc-auc = 0.119286
Epoch 259
Loss = 1.1453e-02, PNorm = 47.6797, GNorm = 0.1126, lr_0 = 6.4931e-04
Validation prc-auc = 0.129866
Epoch 260
Validation prc-auc = 0.139199
Epoch 261
Validation prc-auc = 0.181861
Epoch 262
Validation prc-auc = 0.186737
Epoch 263
Validation prc-auc = 0.200267
Epoch 264
Loss = 1.5455e-03, PNorm = 47.6801, GNorm = 0.8405, lr_0 = 6.4376e-04
Validation prc-auc = 0.205436
Epoch 265
Validation prc-auc = 0.208829
Epoch 266
Validation prc-auc = 0.245225
Epoch 267
Validation prc-auc = 0.245556
Epoch 268
Validation prc-auc = 0.249788
Epoch 269
Loss = 1.6872e-04, PNorm = 47.6806, GNorm = 0.0880, lr_0 = 6.3826e-04
Validation prc-auc = 0.253955
Epoch 270
Validation prc-auc = 0.255108
Epoch 271
Validation prc-auc = 0.256729
Epoch 272
Validation prc-auc = 0.256913
Epoch 273
Validation prc-auc = 0.257708
Epoch 274
Loss = 9.9744e-03, PNorm = 47.6808, GNorm = 73.5397, lr_0 = 6.3280e-04
Validation prc-auc = 0.213532
Epoch 275
Validation prc-auc = 0.193570
Epoch 276
Validation prc-auc = 0.178383
Epoch 277
Validation prc-auc = 0.180874
Epoch 278
Validation prc-auc = 0.182677
Epoch 279
Loss = 4.1302e-01, PNorm = 47.6820, GNorm = 71.3788, lr_0 = 6.2739e-04
Validation prc-auc = 0.174449
Epoch 280
Validation prc-auc = 0.167543
Epoch 281
Validation prc-auc = 0.158421
Epoch 282
Validation prc-auc = 0.158671
Epoch 283
Validation prc-auc = 0.160537
Epoch 284
Loss = 9.0347e-03, PNorm = 47.6834, GNorm = 1.2066, lr_0 = 6.2203e-04
Validation prc-auc = 0.128237
Epoch 285
Validation prc-auc = 0.127321
Epoch 286
Validation prc-auc = 0.126690
Epoch 287
Validation prc-auc = 0.126154
Epoch 288
Validation prc-auc = 0.125818
Epoch 289
Loss = 9.1067e-02, PNorm = 47.6851, GNorm = 0.3784, lr_0 = 6.1671e-04
Validation prc-auc = 0.109029
Epoch 290
Validation prc-auc = 0.115726
Epoch 291
Validation prc-auc = 0.120881
Epoch 292
Validation prc-auc = 0.158719
Epoch 293
Validation prc-auc = 0.167041
Epoch 294
Loss = 6.1611e-05, PNorm = 47.6862, GNorm = 0.0317, lr_0 = 6.1144e-04
Validation prc-auc = 0.180152
Epoch 295
Validation prc-auc = 0.188137
Epoch 296
Validation prc-auc = 0.203967
Epoch 297
Validation prc-auc = 0.242428
Epoch 298
Validation prc-auc = 0.200891
Epoch 299
Loss = 1.6485e-01, PNorm = 47.6872, GNorm = 0.0310, lr_0 = 6.0621e-04
Validation prc-auc = 0.173032
Model 0 best validation prc-auc = 0.523295 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.545082
Ensemble test prc-auc = 0.545082
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1700, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 3,405,101
Moving model to cuda
Epoch 0
Warning: Found a task with predictions all 0s or all 1s
Validation prc-auc = nan
Epoch 1
Validation prc-auc = 0.403693
Epoch 2
Validation prc-auc = 0.346947
Epoch 3
Validation prc-auc = 0.450685
Epoch 4
Loss = 1.1553e+02, PNorm = 47.0582, GNorm = 2686.1385, lr_0 = 6.5000e-04
Validation prc-auc = 0.465556
Epoch 5
Validation prc-auc = 0.465372
Epoch 6
Validation prc-auc = 0.541867
Epoch 7
Validation prc-auc = 0.436389
Epoch 8
Validation prc-auc = 0.463578
Epoch 9
Loss = 5.5677e+01, PNorm = 47.1655, GNorm = 959.0391, lr_0 = 9.9743e-04
Validation prc-auc = 0.412006
Epoch 10
Validation prc-auc = 0.383608
Epoch 11
Validation prc-auc = 0.396426
Epoch 12
Validation prc-auc = 0.418356
Epoch 13
Validation prc-auc = 0.393430
Epoch 14
Loss = 1.2737e+01, PNorm = 47.2830, GNorm = 391.2501, lr_0 = 9.8890e-04
Validation prc-auc = 0.208788
Epoch 15
Validation prc-auc = 0.395834
Epoch 16
Validation prc-auc = 0.373740
Epoch 17
Validation prc-auc = 0.378735
Epoch 18
Validation prc-auc = 0.377606
Epoch 19
Loss = 2.8764e+00, PNorm = 47.3624, GNorm = 283.5812, lr_0 = 9.8045e-04
Validation prc-auc = 0.296543
Epoch 20
Validation prc-auc = 0.242025
Epoch 21
Validation prc-auc = 0.204322
Epoch 22
Validation prc-auc = 0.188605
Epoch 23
Validation prc-auc = 0.156161
Epoch 24
Loss = 4.7671e-01, PNorm = 47.4089, GNorm = 172.1934, lr_0 = 9.7207e-04
Validation prc-auc = 0.178302
Epoch 25
Validation prc-auc = 0.252528
Epoch 26
Validation prc-auc = 0.215139
Epoch 27
Validation prc-auc = 0.153686
Epoch 28
Validation prc-auc = 0.147061
Epoch 29
Loss = 8.8673e-01, PNorm = 47.4361, GNorm = 146.3470, lr_0 = 9.6376e-04
Validation prc-auc = 0.139508
Epoch 30
Validation prc-auc = 0.161039
Epoch 31
Validation prc-auc = 0.286018
Epoch 32
Validation prc-auc = 0.333964
Epoch 33
Validation prc-auc = 0.294271
Epoch 34
Loss = 1.2351e+00, PNorm = 47.4518, GNorm = 215.5673, lr_0 = 9.5552e-04
Validation prc-auc = 0.264827
Epoch 35
Validation prc-auc = 0.242286
Epoch 36
Validation prc-auc = 0.216438
Epoch 37
Validation prc-auc = 0.281061
Epoch 38
Validation prc-auc = 0.221215
Epoch 39
Loss = 1.8570e-01, PNorm = 47.4624, GNorm = 29.8752, lr_0 = 9.4735e-04
Validation prc-auc = 0.226494
Epoch 40
Validation prc-auc = 0.247693
Epoch 41
Validation prc-auc = 0.234796
Epoch 42
Validation prc-auc = 0.237937
Epoch 43
Validation prc-auc = 0.146407
Epoch 44
Loss = 8.1376e-02, PNorm = 47.4701, GNorm = 5.3217, lr_0 = 9.3925e-04
Validation prc-auc = 0.137738
Epoch 45
Validation prc-auc = 0.253189
Epoch 46
Validation prc-auc = 0.289942
Epoch 47
Validation prc-auc = 0.155321
Epoch 48
Validation prc-auc = 0.147586
Epoch 49
Loss = 7.2407e-03, PNorm = 47.4769, GNorm = 0.0012, lr_0 = 9.3122e-04
Validation prc-auc = 0.207836
Epoch 50
Validation prc-auc = 0.217498
Epoch 51
Validation prc-auc = 0.162207
Epoch 52
Validation prc-auc = 0.142615
Epoch 53
Validation prc-auc = 0.214095
Epoch 54
Loss = 3.1991e-02, PNorm = 47.4847, GNorm = 6.0716, lr_0 = 9.2326e-04
Validation prc-auc = 0.271325
Epoch 55
Validation prc-auc = 0.272523
Epoch 56
Validation prc-auc = 0.248548
Epoch 57
Validation prc-auc = 0.196475
Epoch 58
Validation prc-auc = 0.207331
Epoch 59
Loss = 9.5002e-02, PNorm = 47.4909, GNorm = 34.0801, lr_0 = 9.1537e-04
Validation prc-auc = 0.236065
Epoch 60
Validation prc-auc = 0.207324
Epoch 61
Validation prc-auc = 0.131042
Epoch 62
Validation prc-auc = 0.109851
Epoch 63
Validation prc-auc = 0.208244
Epoch 64
Loss = 2.9208e-01, PNorm = 47.4969, GNorm = 87.1906, lr_0 = 9.0754e-04
Validation prc-auc = 0.309925
Epoch 65
Validation prc-auc = 0.303549
Epoch 66
Validation prc-auc = 0.255626
Epoch 67
Validation prc-auc = 0.268958
Epoch 68
Validation prc-auc = 0.244494
Epoch 69
Loss = 3.2893e-01, PNorm = 47.5038, GNorm = 65.2874, lr_0 = 8.9978e-04
Validation prc-auc = 0.233184
Epoch 70
Validation prc-auc = 0.195700
Epoch 71
Validation prc-auc = 0.161856
Epoch 72
Validation prc-auc = 0.105801
Epoch 73
Validation prc-auc = 0.130532
Epoch 74
Loss = 3.7708e-02, PNorm = 47.5096, GNorm = 0.4393, lr_0 = 8.9209e-04
Validation prc-auc = 0.268476
Epoch 75
Validation prc-auc = 0.299990
Epoch 76
Validation prc-auc = 0.311079
Epoch 77
Validation prc-auc = 0.321394
Epoch 78
Validation prc-auc = 0.116828
Epoch 79
Loss = 1.3644e+00, PNorm = 47.5151, GNorm = 85.2122, lr_0 = 8.8447e-04
Validation prc-auc = 0.134974
Epoch 80
Validation prc-auc = 0.237200
Epoch 81
Validation prc-auc = 0.220662
Epoch 82
Validation prc-auc = 0.229470
Epoch 83
Validation prc-auc = 0.254317
Epoch 84
Loss = 3.7268e-02, PNorm = 47.5219, GNorm = 14.6714, lr_0 = 8.7691e-04
Validation prc-auc = 0.257065
Epoch 85
Validation prc-auc = 0.288295
Epoch 86
Validation prc-auc = 0.276428
Epoch 87
Validation prc-auc = 0.248919
Epoch 88
Validation prc-auc = 0.179480
Epoch 89
Loss = 1.7915e-01, PNorm = 47.5297, GNorm = 0.1906, lr_0 = 8.6941e-04
Validation prc-auc = 0.108599
Epoch 90
Validation prc-auc = 0.109691
Epoch 91
Validation prc-auc = 0.232454
Epoch 92
Validation prc-auc = 0.256236
Epoch 93
Validation prc-auc = 0.303746
Epoch 94
Loss = 1.6044e+00, PNorm = 47.5360, GNorm = 228.9572, lr_0 = 8.6198e-04
Validation prc-auc = 0.168991
Epoch 95
Validation prc-auc = 0.114247
Epoch 96
Validation prc-auc = 0.137876
Epoch 97
Validation prc-auc = 0.245053
Epoch 98
Validation prc-auc = 0.228622
Epoch 99
Loss = 1.3222e-01, PNorm = 47.5443, GNorm = 1.9292, lr_0 = 8.5461e-04
Validation prc-auc = 0.199569
Epoch 100
Validation prc-auc = 0.103011
Epoch 101
Validation prc-auc = 0.095337
Epoch 102
Validation prc-auc = 0.202259
Epoch 103
Validation prc-auc = 0.299514
Epoch 104
Loss = 5.5510e-01, PNorm = 47.5510, GNorm = 121.7873, lr_0 = 8.4730e-04
Validation prc-auc = 0.319274
Epoch 105
Validation prc-auc = 0.283490
Epoch 106
Validation prc-auc = 0.230023
Epoch 107
Validation prc-auc = 0.241249
Epoch 108
Validation prc-auc = 0.173448
Epoch 109
Loss = 5.7301e-02, PNorm = 47.5584, GNorm = 5.1269, lr_0 = 8.4006e-04
Validation prc-auc = 0.214466
Epoch 110
Validation prc-auc = 0.210533
Epoch 111
Validation prc-auc = 0.159122
Epoch 112
Validation prc-auc = 0.123687
Epoch 113
Validation prc-auc = 0.160064
Epoch 114
Loss = 6.3642e-01, PNorm = 47.5655, GNorm = 73.9967, lr_0 = 8.3288e-04
Validation prc-auc = 0.122830
Epoch 115
Validation prc-auc = 0.114740
Epoch 116
Validation prc-auc = 0.114597
Epoch 117
Validation prc-auc = 0.118160
Epoch 118
Validation prc-auc = 0.127426
Epoch 119
Loss = 2.1615e-02, PNorm = 47.5708, GNorm = 0.7043, lr_0 = 8.2576e-04
Validation prc-auc = 0.189654
Epoch 120
Validation prc-auc = 0.246008
Epoch 121
Validation prc-auc = 0.273006
Epoch 122
Validation prc-auc = 0.271627
Epoch 123
Validation prc-auc = 0.163432
Epoch 124
Loss = 1.9654e-02, PNorm = 47.5740, GNorm = 8.5612, lr_0 = 8.1870e-04
Validation prc-auc = 0.164303
Epoch 125
Validation prc-auc = 0.200309
Epoch 126
Validation prc-auc = 0.199580
Epoch 127
Validation prc-auc = 0.200923
Epoch 128
Validation prc-auc = 0.126663
Epoch 129
Loss = 9.0626e-02, PNorm = 47.5762, GNorm = 1.5709, lr_0 = 8.1170e-04
Validation prc-auc = 0.112915
Epoch 130
Validation prc-auc = 0.104215
Epoch 131
Validation prc-auc = 0.097172
Epoch 132
Validation prc-auc = 0.091955
Epoch 133
Validation prc-auc = 0.099800
Epoch 134
Loss = 1.1844e-01, PNorm = 47.5783, GNorm = 62.1511, lr_0 = 8.0476e-04
Validation prc-auc = 0.106344
Epoch 135
Validation prc-auc = 0.117075
Epoch 136
Validation prc-auc = 0.124456
Epoch 137
Validation prc-auc = 0.126903
Epoch 138
Validation prc-auc = 0.134979
Epoch 139
Loss = 1.6580e-03, PNorm = 47.5804, GNorm = 0.9551, lr_0 = 7.9788e-04
Validation prc-auc = 0.171912
Epoch 140
Validation prc-auc = 0.169517
Epoch 141
Validation prc-auc = 0.167439
Epoch 142
Validation prc-auc = 0.167036
Epoch 143
Validation prc-auc = 0.166906
Epoch 144
Loss = 1.6809e-04, PNorm = 47.5827, GNorm = 0.2163, lr_0 = 7.9106e-04
Validation prc-auc = 0.165178
Epoch 145
Validation prc-auc = 0.165169
Epoch 146
Validation prc-auc = 0.165112
Epoch 147
Validation prc-auc = 0.130855
Epoch 148
Validation prc-auc = 0.164518
Epoch 149
Loss = 3.8731e-04, PNorm = 47.5841, GNorm = 0.1498, lr_0 = 7.8430e-04
Validation prc-auc = 0.166154
Epoch 150
Validation prc-auc = 0.167058
Epoch 151
Validation prc-auc = 0.169811
Epoch 152
Validation prc-auc = 0.164260
Epoch 153
Validation prc-auc = 0.167375
Epoch 154
Loss = 2.4718e-02, PNorm = 47.5849, GNorm = 11.8516, lr_0 = 7.7759e-04
Validation prc-auc = 0.167375
Epoch 155
Validation prc-auc = 0.167724
Epoch 156
Validation prc-auc = 0.167554
Epoch 157
Validation prc-auc = 0.167873
Epoch 158
Validation prc-auc = 0.168580
Epoch 159
Loss = 1.5861e-02, PNorm = 47.5852, GNorm = 19.0514, lr_0 = 7.7095e-04
Validation prc-auc = 0.173170
Epoch 160
Validation prc-auc = 0.141068
Epoch 161
Validation prc-auc = 0.143213
Epoch 162
Validation prc-auc = 0.142872
Epoch 163
Validation prc-auc = 0.142254
Epoch 164
Loss = 2.3047e-03, PNorm = 47.5851, GNorm = 1.8433, lr_0 = 7.6436e-04
Validation prc-auc = 0.142968
Epoch 165
Validation prc-auc = 0.142135
Epoch 166
Validation prc-auc = 0.141406
Epoch 167
Validation prc-auc = 0.141002
Epoch 168
Validation prc-auc = 0.140732
Epoch 169
Loss = 3.1279e-03, PNorm = 47.5854, GNorm = 0.0436, lr_0 = 7.5782e-04
Validation prc-auc = 0.142721
Epoch 170
Validation prc-auc = 0.142428
Epoch 171
Validation prc-auc = 0.142428
Epoch 172
Validation prc-auc = 0.142606
Epoch 173
Validation prc-auc = 0.142925
Epoch 174
Loss = 8.9168e-04, PNorm = 47.5858, GNorm = 0.5169, lr_0 = 7.5134e-04
Validation prc-auc = 0.142925
Epoch 175
Validation prc-auc = 0.143085
Epoch 176
Validation prc-auc = 0.143331
Epoch 177
Validation prc-auc = 0.143562
Epoch 178
Validation prc-auc = 0.143401
Epoch 179
Loss = 6.5872e-04, PNorm = 47.5861, GNorm = 0.3877, lr_0 = 7.4492e-04
Validation prc-auc = 0.143245
Epoch 180
Validation prc-auc = 0.143116
Epoch 181
Validation prc-auc = 0.143357
Epoch 182
Validation prc-auc = 0.143245
Epoch 183
Validation prc-auc = 0.143562
Epoch 184
Loss = 9.7872e-04, PNorm = 47.5863, GNorm = 0.0084, lr_0 = 7.3855e-04
Validation prc-auc = 0.143562
Epoch 185
Validation prc-auc = 0.143562
Epoch 186
Validation prc-auc = 0.143806
Epoch 187
Validation prc-auc = 0.143938
Epoch 188
Validation prc-auc = 0.143777
Epoch 189
Loss = 4.1181e-03, PNorm = 47.5864, GNorm = 0.0418, lr_0 = 7.3224e-04
Validation prc-auc = 0.143777
Epoch 190
Validation prc-auc = 0.143777
Epoch 191
Validation prc-auc = 0.143938
Epoch 192
Validation prc-auc = 0.143562
Epoch 193
Validation prc-auc = 0.143245
Epoch 194
Loss = 6.5515e-04, PNorm = 47.5868, GNorm = 0.3788, lr_0 = 7.2598e-04
Validation prc-auc = 0.143112
Epoch 195
Validation prc-auc = 0.142959
Epoch 196
Validation prc-auc = 0.142749
Epoch 197
Validation prc-auc = 0.142749
Epoch 198
Validation prc-auc = 0.142749
Epoch 199
Loss = 2.1188e-04, PNorm = 47.5870, GNorm = 0.0104, lr_0 = 7.1977e-04
Validation prc-auc = 0.142812
Epoch 200
Validation prc-auc = 0.142959
Epoch 201
Validation prc-auc = 0.142959
Epoch 202
Validation prc-auc = 0.143112
Epoch 203
Validation prc-auc = 0.143112
Epoch 204
Loss = 7.2045e-04, PNorm = 47.5872, GNorm = 0.4251, lr_0 = 7.1362e-04
Validation prc-auc = 0.143112
Epoch 205
Validation prc-auc = 0.143112
Epoch 206
Validation prc-auc = 0.142959
Epoch 207
Validation prc-auc = 0.142959
Epoch 208
Validation prc-auc = 0.142959
Epoch 209
Loss = 4.8341e-04, PNorm = 47.5876, GNorm = 0.0107, lr_0 = 7.0752e-04
Validation prc-auc = 0.142812
Epoch 210
Validation prc-auc = 0.142812
Epoch 211
Validation prc-auc = 0.142812
Epoch 212
Validation prc-auc = 0.142661
Epoch 213
Validation prc-auc = 0.142749
Epoch 214
Loss = 2.0544e-04, PNorm = 47.5880, GNorm = 0.1181, lr_0 = 7.0147e-04
Validation prc-auc = 0.142749
Epoch 215
Validation prc-auc = 0.142749
Epoch 216
Validation prc-auc = 0.142749
Epoch 217
Validation prc-auc = 0.142749
Epoch 218
Validation prc-auc = 0.142749
Epoch 219
Loss = 1.3802e-04, PNorm = 47.5884, GNorm = 0.0708, lr_0 = 6.9548e-04
Validation prc-auc = 0.142431
Epoch 220
Validation prc-auc = 0.142431
Epoch 221
Validation prc-auc = 0.142431
Epoch 222
Validation prc-auc = 0.141858
Epoch 223
Validation prc-auc = 0.141599
Epoch 224
Loss = 8.3773e-05, PNorm = 47.5891, GNorm = 0.0513, lr_0 = 6.8953e-04
Validation prc-auc = 0.141599
Epoch 225
Validation prc-auc = 0.141599
Epoch 226
Validation prc-auc = 0.141599
Epoch 227
Validation prc-auc = 0.141599
Epoch 228
Validation prc-auc = 0.141599
Epoch 229
Loss = 1.0074e-04, PNorm = 47.5898, GNorm = 0.0014, lr_0 = 6.8364e-04
Validation prc-auc = 0.141599
Epoch 230
Validation prc-auc = 0.141858
Epoch 231
Validation prc-auc = 0.142197
Epoch 232
Validation prc-auc = 0.142930
Epoch 233
Validation prc-auc = 0.144133
Epoch 234
Loss = 2.4604e-03, PNorm = 47.5904, GNorm = 0.0149, lr_0 = 6.7779e-04
Validation prc-auc = 0.143884
Epoch 235
Validation prc-auc = 0.144170
Epoch 236
Validation prc-auc = 0.144036
Epoch 237
Validation prc-auc = 0.143742
Epoch 238
Validation prc-auc = 0.143654
Epoch 239
Loss = 1.1090e-03, PNorm = 47.5908, GNorm = 0.6589, lr_0 = 6.7200e-04
Validation prc-auc = 0.143003
Epoch 240
Validation prc-auc = 0.142649
Epoch 241
Validation prc-auc = 0.142493
Epoch 242
Validation prc-auc = 0.142134
Epoch 243
Validation prc-auc = 0.141599
Epoch 244
Loss = 1.0817e-04, PNorm = 47.5913, GNorm = 0.0633, lr_0 = 6.6625e-04
Validation prc-auc = 0.141599
Epoch 245
Validation prc-auc = 0.141060
Epoch 246
Validation prc-auc = 0.141087
Epoch 247
Validation prc-auc = 0.141087
Epoch 248
Validation prc-auc = 0.140853
Epoch 249
Loss = 1.1046e-04, PNorm = 47.5919, GNorm = 0.0293, lr_0 = 6.6056e-04
Validation prc-auc = 0.140764
Epoch 250
Validation prc-auc = 0.140764
Epoch 251
Validation prc-auc = 0.140764
Epoch 252
Validation prc-auc = 0.140764
Epoch 253
Validation prc-auc = 0.140764
Epoch 254
Loss = 1.4745e-04, PNorm = 47.5924, GNorm = 0.0816, lr_0 = 6.5491e-04
Validation prc-auc = 0.140764
Epoch 255
Validation prc-auc = 0.140764
Epoch 256
Validation prc-auc = 0.140764
Epoch 257
Validation prc-auc = 0.140764
Epoch 258
Validation prc-auc = 0.140764
Epoch 259
Loss = 2.9007e-05, PNorm = 47.5931, GNorm = 0.0166, lr_0 = 6.4931e-04
Validation prc-auc = 0.140764
Epoch 260
Validation prc-auc = 0.140764
Epoch 261
Validation prc-auc = 0.140764
Epoch 262
Validation prc-auc = 0.140764
Epoch 263
Validation prc-auc = 0.140764
Epoch 264
Loss = 2.7412e-05, PNorm = 47.5936, GNorm = 0.0158, lr_0 = 6.4376e-04
Validation prc-auc = 0.140764
Epoch 265
Validation prc-auc = 0.140764
Epoch 266
Validation prc-auc = 0.140764
Epoch 267
Validation prc-auc = 0.140764
Epoch 268
Validation prc-auc = 0.140764
Epoch 269
Loss = 5.1569e-05, PNorm = 47.5942, GNorm = 0.0160, lr_0 = 6.3826e-04
Validation prc-auc = 0.140764
Epoch 270
Validation prc-auc = 0.140764
Epoch 271
Validation prc-auc = 0.140764
Epoch 272
Validation prc-auc = 0.140764
Epoch 273
Validation prc-auc = 0.140764
Epoch 274
Loss = 4.2760e-02, PNorm = 47.5947, GNorm = 0.0245, lr_0 = 6.3280e-04
Validation prc-auc = 0.141087
Epoch 275
Validation prc-auc = 0.142299
Epoch 276
Validation prc-auc = 0.142045
Epoch 277
Validation prc-auc = 0.142197
Epoch 278
Validation prc-auc = 0.142344
Epoch 279
Loss = 5.1980e-04, PNorm = 47.5950, GNorm = 0.3138, lr_0 = 6.2739e-04
Validation prc-auc = 0.142413
Epoch 280
Validation prc-auc = 0.142413
Epoch 281
Validation prc-auc = 0.142413
Epoch 282
Validation prc-auc = 0.142943
Epoch 283
Validation prc-auc = 0.142943
Epoch 284
Loss = 1.7867e-03, PNorm = 47.5955, GNorm = 0.0065, lr_0 = 6.2203e-04
Validation prc-auc = 0.142943
Epoch 285
Validation prc-auc = 0.143030
Epoch 286
Validation prc-auc = 0.142943
Epoch 287
Validation prc-auc = 0.142943
Epoch 288
Validation prc-auc = 0.142546
Epoch 289
Loss = 1.0878e-02, PNorm = 47.5959, GNorm = 0.0086, lr_0 = 6.1671e-04
Validation prc-auc = 0.142546
Epoch 290
Validation prc-auc = 0.142943
Epoch 291
Validation prc-auc = 0.142943
Epoch 292
Validation prc-auc = 0.143030
Epoch 293
Validation prc-auc = 0.143030
Epoch 294
Loss = 1.9678e-03, PNorm = 47.5964, GNorm = 1.1235, lr_0 = 6.1144e-04
Validation prc-auc = 0.143030
Epoch 295
Validation prc-auc = 0.143271
Epoch 296
Validation prc-auc = 0.142786
Epoch 297
Validation prc-auc = 0.142510
Epoch 298
Validation prc-auc = 0.142519
Epoch 299
Loss = 4.8772e-04, PNorm = 47.5966, GNorm = 0.2860, lr_0 = 6.0621e-04
Validation prc-auc = 0.142606
Model 0 best validation prc-auc = 0.541867 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.451769
Ensemble test prc-auc = 0.451769
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1700, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 3,405,101
Moving model to cuda
Epoch 0
Warning: Found a task with predictions all 0s or all 1s
Validation prc-auc = nan
Epoch 1
Validation prc-auc = 0.300529
Epoch 2
Validation prc-auc = 0.316143
Epoch 3
Validation prc-auc = 0.464351
Epoch 4
Loss = 9.8111e+01, PNorm = 47.0574, GNorm = 2364.5262, lr_0 = 6.5000e-04
Validation prc-auc = 0.499965
Epoch 5
Validation prc-auc = 0.398635
Epoch 6
Validation prc-auc = 0.345680
Epoch 7
Validation prc-auc = 0.421796
Epoch 8
Validation prc-auc = 0.412806
Epoch 9
Loss = 1.0506e+01, PNorm = 47.1585, GNorm = 299.6961, lr_0 = 9.9743e-04
Validation prc-auc = 0.439519
Epoch 10
Validation prc-auc = 0.361111
Epoch 11
Validation prc-auc = 0.228757
Epoch 12
Validation prc-auc = 0.238599
Epoch 13
Validation prc-auc = 0.364750
Epoch 14
Loss = 5.6737e+00, PNorm = 47.2664, GNorm = 611.9908, lr_0 = 9.8890e-04
Validation prc-auc = 0.411676
Epoch 15
Validation prc-auc = 0.397719
Epoch 16
Validation prc-auc = 0.346719
Epoch 17
Validation prc-auc = 0.313938
Epoch 18
Validation prc-auc = 0.267328
Epoch 19
Loss = 1.5836e+00, PNorm = 47.3411, GNorm = 122.7402, lr_0 = 9.8045e-04
Validation prc-auc = 0.237168
Epoch 20
Validation prc-auc = 0.210825
Epoch 21
Validation prc-auc = 0.226598
Epoch 22
Validation prc-auc = 0.293953
Epoch 23
Validation prc-auc = 0.203708
Epoch 24
Loss = 2.5199e+00, PNorm = 47.3854, GNorm = 348.3259, lr_0 = 9.7207e-04
Validation prc-auc = 0.323692
Epoch 25
Validation prc-auc = 0.339620
Epoch 26
Validation prc-auc = 0.343958
Epoch 27
Validation prc-auc = 0.316447
Epoch 28
Validation prc-auc = 0.258390
Epoch 29
Loss = 1.1578e+00, PNorm = 47.4124, GNorm = 133.0200, lr_0 = 9.6376e-04
Validation prc-auc = 0.219366
Epoch 30
Validation prc-auc = 0.193014
Epoch 31
Validation prc-auc = 0.296478
Epoch 32
Validation prc-auc = 0.298872
Epoch 33
Validation prc-auc = 0.310717
Epoch 34
Loss = 6.1994e-01, PNorm = 47.4292, GNorm = 112.7941, lr_0 = 9.5552e-04
Validation prc-auc = 0.164560
Epoch 35
Validation prc-auc = 0.288529
Epoch 36
Validation prc-auc = 0.262248
Epoch 37
Validation prc-auc = 0.258886
Epoch 38
Validation prc-auc = 0.330678
Epoch 39
Loss = 7.6130e-01, PNorm = 47.4398, GNorm = 20.3533, lr_0 = 9.4735e-04
Validation prc-auc = 0.311782
Epoch 40
Validation prc-auc = 0.305382
Epoch 41
Validation prc-auc = 0.226418
Epoch 42
Validation prc-auc = 0.201147
Epoch 43
Validation prc-auc = 0.232320
Epoch 44
Loss = 1.2916e+00, PNorm = 47.4470, GNorm = 364.5495, lr_0 = 9.3925e-04
Validation prc-auc = 0.112562
Epoch 45
Validation prc-auc = 0.254631
Epoch 46
Validation prc-auc = 0.338958
Epoch 47
Validation prc-auc = 0.370270
Epoch 48
Validation prc-auc = 0.413700
Epoch 49
Loss = 3.3950e+00, PNorm = 47.4574, GNorm = 382.1030, lr_0 = 9.3122e-04
Validation prc-auc = 0.394245
Epoch 50
Validation prc-auc = 0.387365
Epoch 51
Validation prc-auc = 0.335135
Epoch 52
Validation prc-auc = 0.195231
Epoch 53
Validation prc-auc = 0.158866
Epoch 54
Loss = 7.0830e-01, PNorm = 47.4699, GNorm = 12.6373, lr_0 = 9.2326e-04
Validation prc-auc = 0.218008
Epoch 55
Validation prc-auc = 0.302643
Epoch 56
Validation prc-auc = 0.301813
Epoch 57
Validation prc-auc = 0.168627
Epoch 58
Validation prc-auc = 0.171678
Epoch 59
Loss = 3.7633e-02, PNorm = 47.4808, GNorm = 7.9359, lr_0 = 9.1537e-04
Validation prc-auc = 0.290464
Epoch 60
Validation prc-auc = 0.279359
Epoch 61
Validation prc-auc = 0.238924
Epoch 62
Validation prc-auc = 0.190476
Epoch 63
Validation prc-auc = 0.213079
Epoch 64
Loss = 1.2046e+00, PNorm = 47.4916, GNorm = 169.9816, lr_0 = 9.0754e-04
Validation prc-auc = 0.162064
Epoch 65
Validation prc-auc = 0.164529
Epoch 66
Validation prc-auc = 0.271861
Epoch 67
Validation prc-auc = 0.323908
Epoch 68
Validation prc-auc = 0.326806
Epoch 69
Loss = 2.2567e-02, PNorm = 47.5009, GNorm = 58.8456, lr_0 = 8.9978e-04
Validation prc-auc = 0.324819
Epoch 70
Validation prc-auc = 0.282252
Epoch 71
Validation prc-auc = 0.290996
Epoch 72
Validation prc-auc = 0.320293
Epoch 73
Validation prc-auc = 0.319106
Epoch 74
Loss = 1.8706e-01, PNorm = 47.5075, GNorm = 67.5269, lr_0 = 8.9209e-04
Validation prc-auc = 0.287129
Epoch 75
Validation prc-auc = 0.235804
Epoch 76
Validation prc-auc = 0.199262
Epoch 77
Validation prc-auc = 0.240715
Epoch 78
Validation prc-auc = 0.249263
Epoch 79
Loss = 1.1033e-01, PNorm = 47.5125, GNorm = 112.3638, lr_0 = 8.8447e-04
Validation prc-auc = 0.308375
Epoch 80
Validation prc-auc = 0.257838
Epoch 81
Validation prc-auc = 0.259151
Epoch 82
Validation prc-auc = 0.299445
Epoch 83
Validation prc-auc = 0.324307
Epoch 84
Loss = 1.9334e-01, PNorm = 47.5164, GNorm = 67.0822, lr_0 = 8.7691e-04
Validation prc-auc = 0.287166
Epoch 85
Validation prc-auc = 0.200101
Epoch 86
Validation prc-auc = 0.234270
Epoch 87
Validation prc-auc = 0.290545
Epoch 88
Validation prc-auc = 0.282009
Epoch 89
Loss = 1.9521e-01, PNorm = 47.5218, GNorm = 61.0671, lr_0 = 8.6941e-04
Validation prc-auc = 0.204000
Epoch 90
Validation prc-auc = 0.180992
Epoch 91
Validation prc-auc = 0.270603
Epoch 92
Validation prc-auc = 0.290348
Epoch 93
Validation prc-auc = 0.152721
Epoch 94
Loss = 5.1390e-01, PNorm = 47.5281, GNorm = 232.7762, lr_0 = 8.6198e-04
Validation prc-auc = 0.137233
Epoch 95
Validation prc-auc = 0.150444
Epoch 96
Validation prc-auc = 0.203259
Epoch 97
Validation prc-auc = 0.224582
Epoch 98
Validation prc-auc = 0.225025
Epoch 99
Loss = 1.3798e-02, PNorm = 47.5342, GNorm = 1.1530, lr_0 = 8.5461e-04
Validation prc-auc = 0.224078
Epoch 100
Validation prc-auc = 0.201856
Epoch 101
Validation prc-auc = 0.202466
Epoch 102
Validation prc-auc = 0.236346
Epoch 103
Validation prc-auc = 0.207122
Epoch 104
Loss = 4.0756e-01, PNorm = 47.5391, GNorm = 258.5634, lr_0 = 8.4730e-04
Validation prc-auc = 0.193598
Epoch 105
Validation prc-auc = 0.284375
Epoch 106
Validation prc-auc = 0.204319
Epoch 107
Validation prc-auc = 0.172181
Epoch 108
Validation prc-auc = 0.124453
Epoch 109
Loss = 2.5041e-01, PNorm = 47.5439, GNorm = 179.4471, lr_0 = 8.4006e-04
Validation prc-auc = 0.142232
Epoch 110
Validation prc-auc = 0.225202
Epoch 111
Validation prc-auc = 0.261647
Epoch 112
Validation prc-auc = 0.266376
Epoch 113
Validation prc-auc = 0.291256
Epoch 114
Loss = 1.8347e-03, PNorm = 47.5470, GNorm = 0.0818, lr_0 = 8.3288e-04
Validation prc-auc = 0.325682
Epoch 115
Validation prc-auc = 0.292769
Epoch 116
Validation prc-auc = 0.218835
Epoch 117
Validation prc-auc = 0.174001
Epoch 118
Validation prc-auc = 0.222238
Epoch 119
Loss = 6.1447e-05, PNorm = 47.5519, GNorm = 0.0449, lr_0 = 8.2576e-04
Validation prc-auc = 0.248725
Epoch 120
Validation prc-auc = 0.206533
Epoch 121
Validation prc-auc = 0.124594
Epoch 122
Validation prc-auc = 0.133094
Epoch 123
Validation prc-auc = 0.203292
Epoch 124
Loss = 1.1029e+00, PNorm = 47.5567, GNorm = 257.5809, lr_0 = 8.1870e-04
Validation prc-auc = 0.213286
Epoch 125
Validation prc-auc = 0.184335
Epoch 126
Validation prc-auc = 0.203140
Epoch 127
Validation prc-auc = 0.325294
Epoch 128
Validation prc-auc = 0.350014
Epoch 129
Loss = 1.7514e-01, PNorm = 47.5614, GNorm = 20.3077, lr_0 = 8.1170e-04
Validation prc-auc = 0.385011
Epoch 130
Validation prc-auc = 0.316707
Epoch 131
Validation prc-auc = 0.345646
Epoch 132
Validation prc-auc = 0.319592
Epoch 133
Validation prc-auc = 0.300337
Epoch 134
Loss = 3.9739e-02, PNorm = 47.5678, GNorm = 0.2888, lr_0 = 8.0476e-04
Validation prc-auc = 0.322394
Epoch 135
Validation prc-auc = 0.314899
Epoch 136
Validation prc-auc = 0.299489
Epoch 137
Validation prc-auc = 0.240669
Epoch 138
Validation prc-auc = 0.178978
Epoch 139
Loss = 1.0988e-01, PNorm = 47.5749, GNorm = 89.5806, lr_0 = 7.9788e-04
Validation prc-auc = 0.182375
Epoch 140
Validation prc-auc = 0.164014
Epoch 141
Validation prc-auc = 0.155410
Epoch 142
Validation prc-auc = 0.157489
Epoch 143
Validation prc-auc = 0.154217
Epoch 144
Loss = 3.7318e-01, PNorm = 47.5800, GNorm = 229.0925, lr_0 = 7.9106e-04
Validation prc-auc = 0.168026
Epoch 145
Validation prc-auc = 0.292849
Epoch 146
Validation prc-auc = 0.319324
Epoch 147
Validation prc-auc = 0.317342
Epoch 148
Validation prc-auc = 0.241204
Epoch 149
Loss = 1.0811e+00, PNorm = 47.5866, GNorm = 2.4973, lr_0 = 7.8430e-04
Validation prc-auc = 0.208714
Epoch 150
Validation prc-auc = 0.230747
Epoch 151
Validation prc-auc = 0.200663
Epoch 152
Validation prc-auc = 0.229586
Epoch 153
Validation prc-auc = 0.240618
Epoch 154
Loss = 5.0079e-01, PNorm = 47.5988, GNorm = 0.6551, lr_0 = 7.7759e-04
Validation prc-auc = 0.229976
Epoch 155
Validation prc-auc = 0.217735
Epoch 156
Validation prc-auc = 0.179023
Epoch 157
Validation prc-auc = 0.246358
Epoch 158
Validation prc-auc = 0.212380
Epoch 159
Loss = 9.3957e-03, PNorm = 47.6094, GNorm = 7.8209, lr_0 = 7.7095e-04
Validation prc-auc = 0.214033
Epoch 160
Validation prc-auc = 0.216170
Epoch 161
Validation prc-auc = 0.213797
Epoch 162
Validation prc-auc = 0.218312
Epoch 163
Validation prc-auc = 0.224431
Epoch 164
Loss = 9.0875e-03, PNorm = 47.6160, GNorm = 7.9092, lr_0 = 7.6436e-04
Validation prc-auc = 0.222082
Epoch 165
Validation prc-auc = 0.227395
Epoch 166
Validation prc-auc = 0.223762
Epoch 167
Validation prc-auc = 0.223126
Epoch 168
Validation prc-auc = 0.224160
Epoch 169
Loss = 2.8468e-04, PNorm = 47.6210, GNorm = 0.2780, lr_0 = 7.5782e-04
Validation prc-auc = 0.233582
Epoch 170
Validation prc-auc = 0.154430
Epoch 171
Validation prc-auc = 0.109721
Epoch 172
Validation prc-auc = 0.108088
Epoch 173
Validation prc-auc = 0.100087
Epoch 174
Loss = 3.3085e-01, PNorm = 47.6247, GNorm = 116.6192, lr_0 = 7.5134e-04
Validation prc-auc = 0.140896
Epoch 175
Validation prc-auc = 0.183685
Epoch 176
Validation prc-auc = 0.165592
Epoch 177
Validation prc-auc = 0.160157
Epoch 178
Validation prc-auc = 0.184471
Epoch 179
Loss = 8.9922e-01, PNorm = 47.6298, GNorm = 78.4037, lr_0 = 7.4492e-04
Validation prc-auc = 0.199156
Epoch 180
Validation prc-auc = 0.182884
Epoch 181
Validation prc-auc = 0.140474
Epoch 182
Validation prc-auc = 0.139025
Epoch 183
Validation prc-auc = 0.131739
Epoch 184
Loss = 2.0825e-01, PNorm = 47.6346, GNorm = 173.3800, lr_0 = 7.3855e-04
Validation prc-auc = 0.180508
Epoch 185
Validation prc-auc = 0.278115
Epoch 186
Validation prc-auc = 0.306337
Epoch 187
Validation prc-auc = 0.210376
Epoch 188
Validation prc-auc = 0.117048
Epoch 189
Loss = 4.5169e-01, PNorm = 47.6379, GNorm = 93.9143, lr_0 = 7.3224e-04
Validation prc-auc = 0.134156
Epoch 190
Validation prc-auc = 0.235463
Epoch 191
Validation prc-auc = 0.181319
Epoch 192
Validation prc-auc = 0.200840
Epoch 193
Validation prc-auc = 0.217789
Epoch 194
Loss = 3.4245e-03, PNorm = 47.6443, GNorm = 0.0632, lr_0 = 7.2598e-04
Validation prc-auc = 0.271229
Epoch 195
Validation prc-auc = 0.304458
Epoch 196
Validation prc-auc = 0.318327
Epoch 197
Validation prc-auc = 0.181954
Epoch 198
Validation prc-auc = 0.136701
Epoch 199
Loss = 4.1427e-02, PNorm = 47.6499, GNorm = 96.6548, lr_0 = 7.1977e-04
Validation prc-auc = 0.174785
Epoch 200
Validation prc-auc = 0.281613
Epoch 201
Validation prc-auc = 0.269332
Epoch 202
Validation prc-auc = 0.216664
Epoch 203
Validation prc-auc = 0.164324
Epoch 204
Loss = 3.8659e-01, PNorm = 47.6540, GNorm = 173.5986, lr_0 = 7.1362e-04
Validation prc-auc = 0.224021
Epoch 205
Validation prc-auc = 0.318420
Epoch 206
Validation prc-auc = 0.394856
Epoch 207
Validation prc-auc = 0.420333
Epoch 208
Validation prc-auc = 0.367459
Epoch 209
Loss = 9.2887e-01, PNorm = 47.6596, GNorm = 0.8022, lr_0 = 7.0752e-04
Validation prc-auc = 0.135373
Epoch 210
Validation prc-auc = 0.101104
Epoch 211
Validation prc-auc = 0.164384
Epoch 212
Validation prc-auc = 0.264626
Epoch 213
Validation prc-auc = 0.308775
Epoch 214
Loss = 1.0155e-01, PNorm = 47.6691, GNorm = 0.1154, lr_0 = 7.0147e-04
Validation prc-auc = 0.329125
Epoch 215
Validation prc-auc = 0.282544
Epoch 216
Validation prc-auc = 0.203746
Epoch 217
Validation prc-auc = 0.206464
Epoch 218
Validation prc-auc = 0.249614
Epoch 219
Loss = 7.0251e-02, PNorm = 47.6809, GNorm = 5.9201, lr_0 = 6.9548e-04
Validation prc-auc = 0.300619
Epoch 220
Validation prc-auc = 0.350931
Epoch 221
Validation prc-auc = 0.208766
Epoch 222
Validation prc-auc = 0.143319
Epoch 223
Validation prc-auc = 0.104876
Epoch 224
Loss = 8.0962e-01, PNorm = 47.6912, GNorm = 0.0012, lr_0 = 6.8953e-04
Validation prc-auc = 0.240334
Epoch 225
Validation prc-auc = 0.285168
Epoch 226
Validation prc-auc = 0.284588
Epoch 227
Validation prc-auc = 0.292770
Epoch 228
Validation prc-auc = 0.273706
Epoch 229
Loss = 5.2838e-01, PNorm = 47.7016, GNorm = 20.2843, lr_0 = 6.8364e-04
Validation prc-auc = 0.269873
Epoch 230
Validation prc-auc = 0.284082
Epoch 231
Validation prc-auc = 0.304255
Epoch 232
Validation prc-auc = 0.256159
Epoch 233
Validation prc-auc = 0.247692
Epoch 234
Loss = 2.1464e-01, PNorm = 47.7123, GNorm = 46.1626, lr_0 = 6.7779e-04
Validation prc-auc = 0.237487
Epoch 235
Validation prc-auc = 0.282267
Epoch 236
Validation prc-auc = 0.213183
Epoch 237
Validation prc-auc = 0.253884
Epoch 238
Validation prc-auc = 0.285184
Epoch 239
Loss = 4.0040e-01, PNorm = 47.7213, GNorm = 92.3941, lr_0 = 6.7200e-04
Validation prc-auc = 0.290470
Epoch 240
Validation prc-auc = 0.303577
Epoch 241
Validation prc-auc = 0.278558
Epoch 242
Validation prc-auc = 0.283776
Epoch 243
Validation prc-auc = 0.260435
Epoch 244
Loss = 4.1520e-01, PNorm = 47.7285, GNorm = 66.6155, lr_0 = 6.6625e-04
Validation prc-auc = 0.256980
Epoch 245
Validation prc-auc = 0.248111
Epoch 246
Validation prc-auc = 0.234549
Epoch 247
Validation prc-auc = 0.230674
Epoch 248
Validation prc-auc = 0.204238
Epoch 249
Loss = 7.5143e-04, PNorm = 47.7332, GNorm = 0.5293, lr_0 = 6.6056e-04
Validation prc-auc = 0.199836
Epoch 250
Validation prc-auc = 0.198871
Epoch 251
Validation prc-auc = 0.197894
Epoch 252
Validation prc-auc = 0.197541
Epoch 253
Validation prc-auc = 0.169377
Epoch 254
Loss = 2.0234e-03, PNorm = 47.7354, GNorm = 0.3877, lr_0 = 6.5491e-04
Validation prc-auc = 0.169277
Epoch 255
Validation prc-auc = 0.169352
Epoch 256
Validation prc-auc = 0.153738
Epoch 257
Validation prc-auc = 0.152147
Epoch 258
Validation prc-auc = 0.151928
Epoch 259
Loss = 1.6702e-03, PNorm = 47.7366, GNorm = 0.0022, lr_0 = 6.4931e-04
Validation prc-auc = 0.151928
Epoch 260
Validation prc-auc = 0.151928
Epoch 261
Validation prc-auc = 0.151864
Epoch 262
Validation prc-auc = 0.151667
Epoch 263
Validation prc-auc = 0.151466
Epoch 264
Loss = 1.0267e-02, PNorm = 47.7376, GNorm = 0.0553, lr_0 = 6.4376e-04
Validation prc-auc = 0.150981
Epoch 265
Validation prc-auc = 0.150872
Epoch 266
Validation prc-auc = 0.151068
Epoch 267
Validation prc-auc = 0.151505
Epoch 268
Validation prc-auc = 0.151657
Epoch 269
Loss = 2.4130e-03, PNorm = 47.7391, GNorm = 0.0222, lr_0 = 6.3826e-04
Validation prc-auc = 0.151219
Epoch 270
Validation prc-auc = 0.154316
Epoch 271
Validation prc-auc = 0.157485
Epoch 272
Validation prc-auc = 0.157342
Epoch 273
Validation prc-auc = 0.153573
Epoch 274
Loss = 1.1478e-03, PNorm = 47.7402, GNorm = 0.7694, lr_0 = 6.3280e-04
Validation prc-auc = 0.150590
Epoch 275
Validation prc-auc = 0.150590
Epoch 276
Validation prc-auc = 0.150590
Epoch 277
Validation prc-auc = 0.153481
Epoch 278
Validation prc-auc = 0.153395
Epoch 279
Loss = 7.5668e-04, PNorm = 47.7410, GNorm = 0.0070, lr_0 = 6.2739e-04
Validation prc-auc = 0.153395
Epoch 280
Validation prc-auc = 0.153135
Epoch 281
Validation prc-auc = 0.152987
Epoch 282
Validation prc-auc = 0.151935
Epoch 283
Validation prc-auc = 0.151935
Epoch 284
Loss = 1.4769e-04, PNorm = 47.7415, GNorm = 0.0019, lr_0 = 6.2203e-04
Validation prc-auc = 0.151797
Epoch 285
Validation prc-auc = 0.151797
Epoch 286
Validation prc-auc = 0.151797
Epoch 287
Validation prc-auc = 0.152368
Epoch 288
Validation prc-auc = 0.153610
Epoch 289
Loss = 4.7122e-04, PNorm = 47.7419, GNorm = 0.0111, lr_0 = 6.1671e-04
Validation prc-auc = 0.150913
Epoch 290
Validation prc-auc = 0.148214
Epoch 291
Validation prc-auc = 0.148347
Epoch 292
Validation prc-auc = 0.148347
Epoch 293
Validation prc-auc = 0.150913
Epoch 294
Loss = 9.3174e-03, PNorm = 47.7426, GNorm = 2.8262, lr_0 = 6.1144e-04
Validation prc-auc = 0.150913
Epoch 295
Validation prc-auc = 0.150913
Epoch 296
Validation prc-auc = 0.150913
Epoch 297
Validation prc-auc = 0.151056
Epoch 298
Validation prc-auc = 0.151056
Epoch 299
Loss = 5.5320e-04, PNorm = 47.7433, GNorm = 0.3875, lr_0 = 6.0621e-04
Validation prc-auc = 0.151056
Model 0 best validation prc-auc = 0.499965 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.546218
Ensemble test prc-auc = 0.546218
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.367681
	Seed 1 ==> test prc-auc = 0.564847
	Seed 2 ==> test prc-auc = 0.508968
	Seed 3 ==> test prc-auc = 0.425017
	Seed 4 ==> test prc-auc = 0.562500
	Seed 5 ==> test prc-auc = 0.440200
	Seed 6 ==> test prc-auc = 0.507407
	Seed 7 ==> test prc-auc = 0.545082
	Seed 8 ==> test prc-auc = 0.451769
	Seed 9 ==> test prc-auc = 0.546218
Overall test prc-auc = 0.491969 +/- 0.063877
Elapsed time = 0:03:07
